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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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_1-5f96340b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_1-5f96340b/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: 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: 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 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: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (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: 1 Temperature: 0.950000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (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: 1 Temperature: 1.150000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_DIST_RNA) chem. 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: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1831.627784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1831.627784 (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: 2319.727 (S_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: -792.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.515404 (E_RNA) where: Base-Base interactions energy: -515.540 where: short stacking energy: -246.206 Base-Backbone interact. energy: -1.018 local terms energy: -330.957234 where: bonds (distance) C4'-P energy: -74.853 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 55.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -757.520683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.520683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.009940 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -228.064 Base-Backbone interact. energy: -0.543 local terms energy: -305.920701 where: bonds (distance) C4'-P energy: -69.708 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -81.177 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 42.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -813.737293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.737293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.018189 (E_RNA) where: Base-Base interactions energy: -520.320 where: short stacking energy: -231.291 Base-Backbone interact. energy: -1.305 local terms energy: -316.392708 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 24.281 (S_DIST_RNA) chem. 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: -707.351336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.351336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.648652 (E_RNA) where: Base-Base interactions energy: -497.066 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.774 local terms energy: -279.809066 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 70.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -632.423859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.423859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.687333 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -212.771 Base-Backbone interact. energy: 0.840 local terms energy: -284.561901 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -83.611 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 89.263 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -673.005750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.005750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.221708 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -193.045 Base-Backbone interact. energy: -1.913 local terms energy: -259.701888 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 23.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -639.627904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.627904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.281037 (E_RNA) where: Base-Base interactions energy: -479.580 where: short stacking energy: -192.508 Base-Backbone interact. energy: -1.568 local terms energy: -223.133479 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 64.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -713.575006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.575006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.738986 (E_RNA) where: Base-Base interactions energy: -481.718 where: short stacking energy: -187.836 Base-Backbone interact. energy: 0.240 local terms energy: -241.261445 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -641.878365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.878365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.636399 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -187.096 Base-Backbone interact. energy: -1.842 local terms energy: -233.935901 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 29.758 (S_DIST_RNA) chem. 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: -599.025377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.760818 (E_RNA) where: Base-Base interactions energy: -388.607 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.295 local terms energy: -246.858359 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 36.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -921.845672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.845672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.455985 (E_RNA) where: Base-Base interactions energy: -587.445 where: short stacking energy: -261.434 Base-Backbone interact. energy: -0.081 local terms energy: -355.930442 where: bonds (distance) C4'-P energy: -86.231 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: 21.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -917.500896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.500896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.169662 (E_RNA) where: Base-Base interactions energy: -588.193 where: short stacking energy: -287.048 Base-Backbone interact. energy: 0.663 local terms energy: -347.639476 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -76.958 flat angles C4'-P-C4' energy: -79.246 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 17.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -898.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.292107 (E_RNA) where: Base-Base interactions energy: -601.007 where: short stacking energy: -269.721 Base-Backbone interact. energy: 1.469 local terms energy: -324.754724 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 25.682 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -900.942155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.942155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.780126 (E_RNA) where: Base-Base interactions energy: -608.108 where: short stacking energy: -278.566 Base-Backbone interact. energy: -1.444 local terms energy: -322.228009 where: bonds (distance) C4'-P energy: -75.425 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 30.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -795.565358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.565358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.998775 (E_RNA) where: Base-Base interactions energy: -513.982 where: short stacking energy: -222.399 Base-Backbone interact. energy: 1.067 local terms energy: -302.083815 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 19.433 (S_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: -795.311396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.311396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.215824 (E_RNA) where: Base-Base interactions energy: -506.502 where: short stacking energy: -204.186 Base-Backbone interact. energy: 0.033 local terms energy: -309.746773 where: bonds (distance) C4'-P energy: -70.977 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 20.904 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -730.286972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.286972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.443359 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -205.372 Base-Backbone interact. energy: -3.654 local terms energy: -267.765038 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 22.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -795.455233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.455233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.369108 (E_RNA) where: Base-Base interactions energy: -548.661 where: short stacking energy: -232.695 Base-Backbone interact. energy: 2.098 local terms energy: -260.806387 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -732.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.887057 (E_RNA) where: Base-Base interactions energy: -482.520 where: short stacking energy: -221.578 Base-Backbone interact. energy: 2.449 local terms energy: -268.815437 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 15.959 (S_DIST_RNA) chem. 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: -692.977659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.977659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.651589 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.827 local terms energy: -244.019908 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 19.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -952.299331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.299331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.565654 (E_RNA) where: Base-Base interactions energy: -632.664 where: short stacking energy: -282.147 Base-Backbone interact. energy: -0.198 local terms energy: -329.703340 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -77.727 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -972.871531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.632400 (E_RNA) where: Base-Base interactions energy: -635.875 where: short stacking energy: -298.842 Base-Backbone interact. energy: -0.698 local terms energy: -346.059562 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -973.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.423598 (E_RNA) where: Base-Base interactions energy: -662.923 where: short stacking energy: -294.165 Base-Backbone interact. energy: -1.031 local terms energy: -324.469882 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -73.691 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -897.922546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.922546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.654844 (E_RNA) where: Base-Base interactions energy: -603.295 where: short stacking energy: -253.860 Base-Backbone interact. energy: -0.144 local terms energy: -310.216422 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -72.586 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 15.732 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -897.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.849388 (E_RNA) where: Base-Base interactions energy: -608.444 where: short stacking energy: -292.186 Base-Backbone interact. energy: -1.289 local terms energy: -302.115623 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 13.926 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -809.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.175872 (E_RNA) where: Base-Base interactions energy: -551.139 where: short stacking energy: -235.003 Base-Backbone interact. energy: 2.123 local terms energy: -281.160247 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 20.832 (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: 4 Temperature: 1.200000 Total energy: -917.953737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.953737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.919280 (E_RNA) where: Base-Base interactions energy: -624.573 where: short stacking energy: -258.214 Base-Backbone interact. energy: -0.893 local terms energy: -296.453599 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -653.430523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.430523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.994325 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -183.363 Base-Backbone interact. energy: 0.050 local terms energy: -232.366546 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -72.944 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 20.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -764.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.809096 (E_RNA) where: Base-Base interactions energy: -502.770 where: short stacking energy: -197.502 Base-Backbone interact. energy: 2.410 local terms energy: -276.448487 where: bonds (distance) C4'-P energy: -66.328 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 12.516 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -786.637193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.637193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.749552 (E_RNA) where: Base-Base interactions energy: -515.017 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.491 local terms energy: -280.240852 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 9.112 (S_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: -1024.887331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.887331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.650421 (E_RNA) where: Base-Base interactions energy: -700.906 where: short stacking energy: -305.399 Base-Backbone interact. energy: 0.407 local terms energy: -337.151462 where: bonds (distance) C4'-P energy: -70.266 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1014.831558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.831558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.307053 (E_RNA) where: Base-Base interactions energy: -682.162 where: short stacking energy: -311.059 Base-Backbone interact. energy: -1.389 local terms energy: -349.755241 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: 18.475 (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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1012.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.557367 (E_RNA) where: Base-Base interactions energy: -718.405 where: short stacking energy: -319.487 Base-Backbone interact. energy: 6.160 local terms energy: -310.312286 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -902.265086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.265086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.135347 (E_RNA) where: Base-Base interactions energy: -608.871 where: short stacking energy: -274.048 Base-Backbone interact. energy: -0.150 local terms energy: -306.114078 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 12.870 (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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -897.322385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.322385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.598874 (E_RNA) where: Base-Base interactions energy: -594.930 where: short stacking energy: -259.147 Base-Backbone interact. energy: 3.181 local terms energy: -314.850579 where: bonds (distance) C4'-P energy: -81.659 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 9.276 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -948.386173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.386173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.692359 (E_RNA) where: Base-Base interactions energy: -627.254 where: short stacking energy: -257.370 Base-Backbone interact. energy: -0.935 local terms energy: -321.503841 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -72.115 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -49.961 tors. eta vs tors. theta energy: -59.079 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -768.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.077995 (E_RNA) where: Base-Base interactions energy: -479.737 where: short stacking energy: -182.539 Base-Backbone interact. energy: 0.284 local terms energy: -306.625874 where: bonds (distance) C4'-P energy: -79.229 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 17.584 (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: 5 Temperature: 1.250000 Total energy: -902.132746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.132746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.142256 (E_RNA) where: Base-Base interactions energy: -625.538 where: short stacking energy: -259.397 Base-Backbone interact. energy: -3.873 local terms energy: -280.731016 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 8.010 (S_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: 5 Temperature: 1.300000 Total energy: -678.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.612455 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -190.635 Base-Backbone interact. energy: -2.500 local terms energy: -240.548453 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 16.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -856.001614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.001614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.057859 (E_RNA) where: Base-Base interactions energy: -585.125 where: short stacking energy: -229.531 Base-Backbone interact. energy: -0.752 local terms energy: -277.181352 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1047.720440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.720440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.121596 (E_RNA) where: Base-Base interactions energy: -710.055 where: short stacking energy: -324.309 Base-Backbone interact. energy: -1.441 local terms energy: -347.625101 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1141.377825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.377825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.427222 (E_RNA) where: Base-Base interactions energy: -778.179 where: short stacking energy: -333.819 Base-Backbone interact. energy: -1.764 local terms energy: -381.483669 where: bonds (distance) C4'-P energy: -77.242 bonds (distance) P-C4' energy: -78.588 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 20.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1065.570942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.570942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.379363 (E_RNA) where: Base-Base interactions energy: -728.753 where: short stacking energy: -334.463 Base-Backbone interact. energy: 3.113 local terms energy: -349.738980 where: bonds (distance) C4'-P energy: -69.230 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -82.827 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -955.109269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.109269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.644203 (E_RNA) where: Base-Base interactions energy: -644.489 where: short stacking energy: -267.755 Base-Backbone interact. energy: -0.346 local terms energy: -325.809374 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -83.530 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -971.307000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.307000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.956779 (E_RNA) where: Base-Base interactions energy: -649.094 where: short stacking energy: -279.185 Base-Backbone interact. energy: 0.575 local terms energy: -324.437703 where: bonds (distance) C4'-P energy: -69.945 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -71.190 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -61.656 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -971.040304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.040304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.625055 (E_RNA) where: Base-Base interactions energy: -670.710 where: short stacking energy: -291.740 Base-Backbone interact. energy: 3.280 local terms energy: -309.195263 where: bonds (distance) C4'-P energy: -70.835 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -942.263555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.263555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.560357 (E_RNA) where: Base-Base interactions energy: -623.001 where: short stacking energy: -264.499 Base-Backbone interact. energy: -2.848 local terms energy: -321.712138 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -800.152170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.152170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.997844 (E_RNA) where: Base-Base interactions energy: -530.882 where: short stacking energy: -222.774 Base-Backbone interact. energy: -1.233 local terms energy: -279.882872 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 11.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -868.587892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.587892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.007469 (E_RNA) where: Base-Base interactions energy: -586.298 where: short stacking energy: -233.721 Base-Backbone interact. energy: -1.834 local terms energy: -285.875441 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -712.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.284887 (E_RNA) where: Base-Base interactions energy: -498.642 where: short stacking energy: -198.533 Base-Backbone interact. energy: 0.853 local terms energy: -229.495239 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1053.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.076038 (E_RNA) where: Base-Base interactions energy: -701.859 where: short stacking energy: -307.161 Base-Backbone interact. energy: 1.786 local terms energy: -361.003494 where: bonds (distance) C4'-P energy: -79.424 bonds (distance) P-C4' energy: -77.415 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 7.365 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1127.483907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.483907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.519047 (E_RNA) where: Base-Base interactions energy: -776.184 where: short stacking energy: -338.123 Base-Backbone interact. energy: -2.310 local terms energy: -366.025062 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -96.159 Dist. restrs. and SS energy: 17.035 (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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1072.760298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.760298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.108350 (E_RNA) where: Base-Base interactions energy: -738.642 where: short stacking energy: -318.282 Base-Backbone interact. energy: -1.189 local terms energy: -340.277351 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1068.321668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.321668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.417197 (E_RNA) where: Base-Base interactions energy: -687.427 where: short stacking energy: -329.078 Base-Backbone interact. energy: -0.478 local terms energy: -383.512442 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -101.416 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -974.485907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.629620 (E_RNA) where: Base-Base interactions energy: -653.768 where: short stacking energy: -292.037 Base-Backbone interact. energy: 1.290 local terms energy: -336.151748 where: bonds (distance) C4'-P energy: -71.954 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -76.559 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: 14.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -999.003715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.003715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.169250 (E_RNA) where: Base-Base interactions energy: -682.088 where: short stacking energy: -294.502 Base-Backbone interact. energy: -1.408 local terms energy: -323.672735 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -941.137631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.137631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.565048 (E_RNA) where: Base-Base interactions energy: -647.539 where: short stacking energy: -272.547 Base-Backbone interact. energy: -1.548 local terms energy: -294.477633 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -928.696777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.696777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.592327 (E_RNA) where: Base-Base interactions energy: -632.919 where: short stacking energy: -287.163 Base-Backbone interact. energy: -1.122 local terms energy: -298.550933 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -73.979 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -842.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.652194 (E_RNA) where: Base-Base interactions energy: -566.083 where: short stacking energy: -246.573 Base-Backbone interact. energy: 0.799 local terms energy: -285.369137 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -841.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.367159 (E_RNA) where: Base-Base interactions energy: -554.545 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.320 local terms energy: -292.501785 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1203.958842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.934675 (E_RNA) where: Base-Base interactions energy: -844.692 where: short stacking energy: -358.066 Base-Backbone interact. energy: 0.286 local terms energy: -374.528647 where: bonds (distance) C4'-P energy: -76.026 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -103.991 Dist. restrs. and SS energy: 14.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1056.199782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.199782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.838605 (E_RNA) where: Base-Base interactions energy: -731.035 where: short stacking energy: -314.368 Base-Backbone interact. energy: 0.264 local terms energy: -335.067893 where: bonds (distance) C4'-P energy: -74.517 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: 9.639 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1061.646033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.646033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.483210 (E_RNA) where: Base-Base interactions energy: -708.046 where: short stacking energy: -308.232 Base-Backbone interact. energy: -2.766 local terms energy: -353.671630 where: bonds (distance) C4'-P energy: -71.968 bonds (distance) P-C4' energy: -74.383 flat angles C4'-P-C4' energy: -77.604 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1045.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.883355 (E_RNA) where: Base-Base interactions energy: -707.969 where: short stacking energy: -307.291 Base-Backbone interact. energy: -1.708 local terms energy: -339.205684 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -50.798 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1070.075994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.075994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.387699 (E_RNA) where: Base-Base interactions energy: -719.168 where: short stacking energy: -306.923 Base-Backbone interact. energy: 0.059 local terms energy: -357.278689 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 6.312 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -942.617840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.617840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.509882 (E_RNA) where: Base-Base interactions energy: -647.649 where: short stacking energy: -273.687 Base-Backbone interact. energy: -1.369 local terms energy: -301.492575 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -950.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.540721 (E_RNA) where: Base-Base interactions energy: -649.272 where: short stacking energy: -273.513 Base-Backbone interact. energy: -1.120 local terms energy: -303.149477 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -895.975429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.975429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.032372 (E_RNA) where: Base-Base interactions energy: -598.548 where: short stacking energy: -260.665 Base-Backbone interact. energy: 0.222 local terms energy: -300.706030 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -915.331347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.331347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.072414 (E_RNA) where: Base-Base interactions energy: -630.984 where: short stacking energy: -259.867 Base-Backbone interact. energy: -1.485 local terms energy: -287.603639 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -870.346386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.346386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.215367 (E_RNA) where: Base-Base interactions energy: -598.697 where: short stacking energy: -242.269 Base-Backbone interact. energy: -1.214 local terms energy: -274.304755 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1202.192607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.192607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.604022 (E_RNA) where: Base-Base interactions energy: -839.626 where: short stacking energy: -369.266 Base-Backbone interact. energy: -1.677 local terms energy: -376.300457 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -79.964 flat angles C4'-P-C4' energy: -75.913 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -106.209 Dist. restrs. and SS energy: 15.411 (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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1172.269394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.269394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.179956 (E_RNA) where: Base-Base interactions energy: -765.982 where: short stacking energy: -360.465 Base-Backbone interact. energy: -0.607 local terms energy: -406.591147 where: bonds (distance) C4'-P energy: -80.184 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -107.250 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1050.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.992477 (E_RNA) where: Base-Base interactions energy: -712.314 where: short stacking energy: -308.041 Base-Backbone interact. energy: -1.832 local terms energy: -343.845588 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1047.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.563525 (E_RNA) where: Base-Base interactions energy: -700.891 where: short stacking energy: -315.769 Base-Backbone interact. energy: 1.845 local terms energy: -352.517613 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1104.892930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.892930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.049020 (E_RNA) where: Base-Base interactions energy: -742.658 where: short stacking energy: -339.908 Base-Backbone interact. energy: -0.775 local terms energy: -364.615969 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -90.479 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -932.861325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.861325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.925776 (E_RNA) where: Base-Base interactions energy: -628.481 where: short stacking energy: -271.785 Base-Backbone interact. energy: -0.086 local terms energy: -310.358789 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1009.523879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.523879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.642665 (E_RNA) where: Base-Base interactions energy: -673.075 where: short stacking energy: -289.537 Base-Backbone interact. energy: 2.858 local terms energy: -340.425329 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -71.445 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -79.304 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -930.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.798608 (E_RNA) where: Base-Base interactions energy: -647.697 where: short stacking energy: -277.966 Base-Backbone interact. energy: 2.945 local terms energy: -292.046730 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -894.040031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.040031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.541034 (E_RNA) where: Base-Base interactions energy: -597.126 where: short stacking energy: -263.873 Base-Backbone interact. energy: 1.228 local terms energy: -303.643239 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -63.153 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -895.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.911072 (E_RNA) where: Base-Base interactions energy: -615.299 where: short stacking energy: -243.703 Base-Backbone interact. energy: 1.409 local terms energy: -284.021098 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1208.011207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.011207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.532364 (E_RNA) where: Base-Base interactions energy: -824.354 where: short stacking energy: -372.216 Base-Backbone interact. energy: -1.870 local terms energy: -395.308925 where: bonds (distance) C4'-P energy: -78.572 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -87.752 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 13.521 (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: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1167.988603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.988603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.369867 (E_RNA) where: Base-Base interactions energy: -778.717 where: short stacking energy: -363.539 Base-Backbone interact. energy: -0.210 local terms energy: -393.442853 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -105.371 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1067.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.575724 (E_RNA) where: Base-Base interactions energy: -739.683 where: short stacking energy: -311.789 Base-Backbone interact. energy: 1.526 local terms energy: -336.418611 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: 7.146 (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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1034.338768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.338768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.538935 (E_RNA) where: Base-Base interactions energy: -693.471 where: short stacking energy: -318.470 Base-Backbone interact. energy: 2.544 local terms energy: -347.612284 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1100.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.467111 (E_RNA) where: Base-Base interactions energy: -727.882 where: short stacking energy: -315.536 Base-Backbone interact. energy: -0.766 local terms energy: -376.819094 where: bonds (distance) C4'-P energy: -72.285 bonds (distance) P-C4' energy: -79.617 flat angles C4'-P-C4' energy: -82.748 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -994.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.851747 (E_RNA) where: Base-Base interactions energy: -665.034 where: short stacking energy: -300.038 Base-Backbone interact. energy: -0.488 local terms energy: -339.330159 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: 10.077 (S_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: 10 Temperature: 1.200000 Total energy: -1042.260545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.260545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.905213 (E_RNA) where: Base-Base interactions energy: -716.128 where: short stacking energy: -300.633 Base-Backbone interact. energy: 0.072 local terms energy: -326.849163 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -73.377 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -74.202 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: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -947.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.958463 (E_RNA) where: Base-Base interactions energy: -656.428 where: short stacking energy: -257.909 Base-Backbone interact. energy: -1.276 local terms energy: -293.254631 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -75.889 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 3.067 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -966.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.563495 (E_RNA) where: Base-Base interactions energy: -670.644 where: short stacking energy: -262.084 Base-Backbone interact. energy: -1.219 local terms energy: -296.699853 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -885.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.264196 (E_RNA) where: Base-Base interactions energy: -630.044 where: short stacking energy: -238.209 Base-Backbone interact. energy: -0.746 local terms energy: -255.473632 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -59.229 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1182.988927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.988927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.275375 (E_RNA) where: Base-Base interactions energy: -824.476 where: short stacking energy: -360.429 Base-Backbone interact. energy: -1.473 local terms energy: -374.326005 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -79.133 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -93.168 Dist. restrs. and SS energy: 17.286 (S_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: 11 Temperature: 0.950000 Total energy: -1197.444807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.444807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.101086 (E_RNA) where: Base-Base interactions energy: -810.328 where: short stacking energy: -358.494 Base-Backbone interact. energy: -0.050 local terms energy: -389.722506 where: bonds (distance) C4'-P energy: -69.312 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -87.423 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -103.802 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1112.457662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.457662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.872242 (E_RNA) where: Base-Base interactions energy: -769.793 where: short stacking energy: -335.364 Base-Backbone interact. energy: -1.268 local terms energy: -347.811662 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -77.795 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -83.417 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1145.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.900269 (E_RNA) where: Base-Base interactions energy: -785.343 where: short stacking energy: -348.063 Base-Backbone interact. energy: -0.584 local terms energy: -359.973433 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -98.697 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -999.852002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.852002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.616391 (E_RNA) where: Base-Base interactions energy: -690.168 where: short stacking energy: -276.192 Base-Backbone interact. energy: 1.763 local terms energy: -312.210815 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -59.212 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1114.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.427298 (E_RNA) where: Base-Base interactions energy: -763.105 where: short stacking energy: -332.483 Base-Backbone interact. energy: -0.642 local terms energy: -351.680615 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -80.181 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -84.229 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -920.099848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.099848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.217610 (E_RNA) where: Base-Base interactions energy: -637.459 where: short stacking energy: -268.718 Base-Backbone interact. energy: 0.328 local terms energy: -289.086401 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: 6.118 (S_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: 11 Temperature: 1.250000 Total energy: -996.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.475401 (E_RNA) where: Base-Base interactions energy: -722.780 where: short stacking energy: -307.858 Base-Backbone interact. energy: -1.408 local terms energy: -273.287285 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -65.844 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -917.414774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.414774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.779123 (E_RNA) where: Base-Base interactions energy: -633.040 where: short stacking energy: -270.503 Base-Backbone interact. energy: -0.042 local terms energy: -289.696813 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -887.945777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.945777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.860400 (E_RNA) where: Base-Base interactions energy: -638.293 where: short stacking energy: -264.755 Base-Backbone interact. energy: -1.645 local terms energy: -253.921956 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1222.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.140805 (E_RNA) where: Base-Base interactions energy: -836.655 where: short stacking energy: -372.355 Base-Backbone interact. energy: 0.303 local terms energy: -387.789025 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -102.171 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1175.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.914950 (E_RNA) where: Base-Base interactions energy: -819.067 where: short stacking energy: -366.538 Base-Backbone interact. energy: 1.145 local terms energy: -380.993700 where: bonds (distance) C4'-P energy: -82.742 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -57.744 tors. eta vs tors. theta energy: -98.380 Dist. restrs. and SS energy: 23.548 (S_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: 12 Temperature: 1.000000 Total energy: -1104.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.459348 (E_RNA) where: Base-Base interactions energy: -753.991 where: short stacking energy: -337.038 Base-Backbone interact. energy: -1.811 local terms energy: -356.657257 where: bonds (distance) C4'-P energy: -73.173 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -76.745 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: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1125.109424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.109424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.926024 (E_RNA) where: Base-Base interactions energy: -763.296 where: short stacking energy: -335.720 Base-Backbone interact. energy: -1.239 local terms energy: -361.390867 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -75.108 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -89.785 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1133.366426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.366426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.851015 (E_RNA) where: Base-Base interactions energy: -775.007 where: short stacking energy: -338.831 Base-Backbone interact. energy: 1.461 local terms energy: -360.305487 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -91.364 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1009.506279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.506279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.982799 (E_RNA) where: Base-Base interactions energy: -704.418 where: short stacking energy: -306.497 Base-Backbone interact. energy: -2.158 local terms energy: -303.406593 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -66.844 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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1023.221397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.221397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.670562 (E_RNA) where: Base-Base interactions energy: -698.775 where: short stacking energy: -298.391 Base-Backbone interact. energy: -0.134 local terms energy: -324.761475 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -84.801 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -885.065292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.065292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.983725 (E_RNA) where: Base-Base interactions energy: -605.413 where: short stacking energy: -249.975 Base-Backbone interact. energy: -3.488 local terms energy: -281.082564 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -957.931173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.931173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.827912 (E_RNA) where: Base-Base interactions energy: -663.463 where: short stacking energy: -284.219 Base-Backbone interact. energy: 0.486 local terms energy: -295.851353 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -58.130 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -853.152886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.152886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.365022 (E_RNA) where: Base-Base interactions energy: -604.518 where: short stacking energy: -253.387 Base-Backbone interact. energy: -1.762 local terms energy: -256.085165 where: bonds (distance) C4'-P energy: -68.292 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 9.212 (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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1261.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.154278 (E_RNA) where: Base-Base interactions energy: -849.359 where: short stacking energy: -391.021 Base-Backbone interact. energy: -1.293 local terms energy: -412.502672 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -77.820 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -121.490 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1145.523546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.331165 (E_RNA) where: Base-Base interactions energy: -796.211 where: short stacking energy: -335.465 Base-Backbone interact. energy: -2.028 local terms energy: -360.092282 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -76.269 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 12.808 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1067.793600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.793600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.076577 (E_RNA) where: Base-Base interactions energy: -723.063 where: short stacking energy: -314.141 Base-Backbone interact. energy: -0.812 local terms energy: -348.202045 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -79.315 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1137.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.910257 (E_RNA) where: Base-Base interactions energy: -767.979 where: short stacking energy: -355.810 Base-Backbone interact. energy: -0.043 local terms energy: -369.888851 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -103.306 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1116.321421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.321421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.684243 (E_RNA) where: Base-Base interactions energy: -761.343 where: short stacking energy: -342.187 Base-Backbone interact. energy: -1.464 local terms energy: -353.878080 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -89.318 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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1077.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.642265 (E_RNA) where: Base-Base interactions energy: -732.700 where: short stacking energy: -315.036 Base-Backbone interact. energy: -0.382 local terms energy: -344.560095 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -79.990 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -989.293743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.293743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.698932 (E_RNA) where: Base-Base interactions energy: -678.075 where: short stacking energy: -284.254 Base-Backbone interact. energy: -2.579 local terms energy: -309.044569 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -62.891 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -984.551017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.551017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.809115 (E_RNA) where: Base-Base interactions energy: -682.059 where: short stacking energy: -285.647 Base-Backbone interact. energy: 1.054 local terms energy: -303.803993 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -65.185 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -838.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.304794 (E_RNA) where: Base-Base interactions energy: -584.509 where: short stacking energy: -229.247 Base-Backbone interact. energy: 1.778 local terms energy: -260.573824 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -849.632404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.632404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.012901 (E_RNA) where: Base-Base interactions energy: -579.463 where: short stacking energy: -242.889 Base-Backbone interact. energy: 0.513 local terms energy: -275.063425 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 4.380 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1301.678824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.678824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.573734 (E_RNA) where: Base-Base interactions energy: -885.565 where: short stacking energy: -402.619 Base-Backbone interact. energy: -1.207 local terms energy: -415.802233 where: bonds (distance) C4'-P energy: -82.951 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -83.032 flat angles P-C4'-P energy: -56.647 tors. eta vs tors. theta energy: -121.647 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1169.956701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.956701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.135273 (E_RNA) where: Base-Base interactions energy: -810.527 where: short stacking energy: -337.503 Base-Backbone interact. energy: -0.545 local terms energy: -370.063857 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 11.179 (S_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: 14 Temperature: 1.000000 Total energy: -1185.228729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.228729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.739044 (E_RNA) where: Base-Base interactions energy: -799.606 where: short stacking energy: -369.794 Base-Backbone interact. energy: -1.675 local terms energy: -384.457301 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -105.970 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1041.603153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.603153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.570585 (E_RNA) where: Base-Base interactions energy: -709.256 where: short stacking energy: -295.337 Base-Backbone interact. energy: 1.877 local terms energy: -341.191105 where: bonds (distance) C4'-P energy: -79.816 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 6.967 (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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1124.265045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.265045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.887719 (E_RNA) where: Base-Base interactions energy: -766.250 where: short stacking energy: -333.660 Base-Backbone interact. energy: -0.733 local terms energy: -357.904796 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -88.653 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1105.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.037653 (E_RNA) where: Base-Base interactions energy: -766.685 where: short stacking energy: -327.090 Base-Backbone interact. energy: -0.634 local terms energy: -338.718470 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -84.586 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1001.505737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.505737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.787795 (E_RNA) where: Base-Base interactions energy: -684.967 where: short stacking energy: -271.820 Base-Backbone interact. energy: 0.576 local terms energy: -317.397141 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -72.046 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -65.079 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -944.873092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.873092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.206848 (E_RNA) where: Base-Base interactions energy: -660.402 where: short stacking energy: -291.517 Base-Backbone interact. energy: -1.220 local terms energy: -284.585268 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -66.526 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -877.361131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.361131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.672469 (E_RNA) where: Base-Base interactions energy: -578.537 where: short stacking energy: -239.427 Base-Backbone interact. energy: -2.118 local terms energy: -301.017733 where: bonds (distance) C4'-P energy: -75.514 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -820.857537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.857537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.006278 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -243.619 Base-Backbone interact. energy: -0.421 local terms energy: -261.829507 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1327.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.051892 (E_RNA) where: Base-Base interactions energy: -905.679 where: short stacking energy: -414.660 Base-Backbone interact. energy: -2.805 local terms energy: -419.568363 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -95.421 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -115.453 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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1202.611994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.611994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.312633 (E_RNA) where: Base-Base interactions energy: -810.998 where: short stacking energy: -386.921 Base-Backbone interact. energy: -0.552 local terms energy: -391.762643 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -86.060 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -103.916 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: 15 Temperature: 1.000000 Total energy: -1105.615019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.615019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.470833 (E_RNA) where: Base-Base interactions energy: -776.334 where: short stacking energy: -310.385 Base-Backbone interact. energy: -0.449 local terms energy: -340.687889 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -81.116 Dist. restrs. and SS energy: 11.856 (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: 15 Temperature: 1.050000 Total energy: -1147.020513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.020513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.017320 (E_RNA) where: Base-Base interactions energy: -777.118 where: short stacking energy: -347.878 Base-Backbone interact. energy: -1.132 local terms energy: -369.768114 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -76.638 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -90.752 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1005.053663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.053663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.119901 (E_RNA) where: Base-Base interactions energy: -690.277 where: short stacking energy: -273.436 Base-Backbone interact. energy: 2.303 local terms energy: -325.145958 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: 8.066 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1160.560152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.560152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.161157 (E_RNA) where: Base-Base interactions energy: -784.383 where: short stacking energy: -347.372 Base-Backbone interact. energy: -0.405 local terms energy: -376.372434 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -74.572 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -98.539 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1043.697958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.079913 (E_RNA) where: Base-Base interactions energy: -692.266 where: short stacking energy: -308.956 Base-Backbone interact. energy: 0.117 local terms energy: -351.931107 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -81.455 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -994.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.006101 (E_RNA) where: Base-Base interactions energy: -684.748 where: short stacking energy: -293.030 Base-Backbone interact. energy: -1.301 local terms energy: -308.956420 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -75.483 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -914.243007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.243007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.109955 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -268.992 Base-Backbone interact. energy: 0.448 local terms energy: -290.954810 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -847.284525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.284525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.962605 (E_RNA) where: Base-Base interactions energy: -588.687 where: short stacking energy: -242.117 Base-Backbone interact. energy: -1.150 local terms energy: -266.125747 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1306.075260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.075260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.663822 (E_RNA) where: Base-Base interactions energy: -891.327 where: short stacking energy: -420.148 Base-Backbone interact. energy: -0.572 local terms energy: -417.765051 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -115.317 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1191.196536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.196536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.412527 (E_RNA) where: Base-Base interactions energy: -803.214 where: short stacking energy: -372.857 Base-Backbone interact. energy: 2.965 local terms energy: -391.163402 where: bonds (distance) C4'-P energy: -76.322 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -104.306 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1135.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.670466 (E_RNA) where: Base-Base interactions energy: -804.259 where: short stacking energy: -332.227 Base-Backbone interact. energy: -0.937 local terms energy: -340.474114 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: 10.249 (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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1151.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.666179 (E_RNA) where: Base-Base interactions energy: -781.601 where: short stacking energy: -346.119 Base-Backbone interact. energy: 1.706 local terms energy: -371.770945 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -93.992 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1167.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.888535 (E_RNA) where: Base-Base interactions energy: -795.535 where: short stacking energy: -351.624 Base-Backbone interact. energy: 0.856 local terms energy: -373.209455 where: bonds (distance) C4'-P energy: -76.731 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -99.481 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1010.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.833639 (E_RNA) where: Base-Base interactions energy: -686.707 where: short stacking energy: -288.178 Base-Backbone interact. energy: 6.410 local terms energy: -337.537273 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -55.482 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1032.263339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.263339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.454830 (E_RNA) where: Base-Base interactions energy: -687.854 where: short stacking energy: -313.390 Base-Backbone interact. energy: -0.956 local terms energy: -344.645136 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -76.089 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: 16 Temperature: 1.250000 Total energy: -988.056417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.056417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.787949 (E_RNA) where: Base-Base interactions energy: -671.847 where: short stacking energy: -276.244 Base-Backbone interact. energy: -0.317 local terms energy: -316.623547 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -77.711 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -919.508806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.508806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.204990 (E_RNA) where: Base-Base interactions energy: -637.131 where: short stacking energy: -265.333 Base-Backbone interact. energy: -0.371 local terms energy: -286.702827 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -900.725423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.725423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.839542 (E_RNA) where: Base-Base interactions energy: -619.942 where: short stacking energy: -255.352 Base-Backbone interact. energy: 2.356 local terms energy: -287.253590 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1321.082319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.382645 (E_RNA) where: Base-Base interactions energy: -890.615 where: short stacking energy: -409.733 Base-Backbone interact. energy: -2.842 local terms energy: -428.925427 where: bonds (distance) C4'-P energy: -66.603 bonds (distance) P-C4' energy: -88.604 flat angles C4'-P-C4' energy: -87.946 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -125.536 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1206.043370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.951985 (E_RNA) where: Base-Base interactions energy: -807.591 where: short stacking energy: -348.516 Base-Backbone interact. energy: -0.276 local terms energy: -399.084853 where: bonds (distance) C4'-P energy: -72.827 bonds (distance) P-C4' energy: -80.374 flat angles C4'-P-C4' energy: -87.230 flat angles P-C4'-P energy: -61.836 tors. eta vs tors. theta energy: -96.819 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1149.864855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.864855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.373966 (E_RNA) where: Base-Base interactions energy: -811.785 where: short stacking energy: -343.859 Base-Backbone interact. energy: -2.453 local terms energy: -347.136007 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -72.157 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: 11.509 (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: 17 Temperature: 1.050000 Total energy: -1182.755596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.755596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.300736 (E_RNA) where: Base-Base interactions energy: -803.413 where: short stacking energy: -363.091 Base-Backbone interact. energy: -0.932 local terms energy: -378.955889 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -75.622 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -103.327 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1169.436142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.436142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.073298 (E_RNA) where: Base-Base interactions energy: -797.605 where: short stacking energy: -355.027 Base-Backbone interact. energy: -0.904 local terms energy: -371.564450 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -102.963 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1045.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.648715 (E_RNA) where: Base-Base interactions energy: -721.209 where: short stacking energy: -322.015 Base-Backbone interact. energy: 0.186 local terms energy: -325.626127 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -59.102 tors. eta vs tors. theta energy: -85.969 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -961.794002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.794002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.761230 (E_RNA) where: Base-Base interactions energy: -655.020 where: short stacking energy: -282.379 Base-Backbone interact. energy: -1.993 local terms energy: -307.748225 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1003.039574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.039574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.559748 (E_RNA) where: Base-Base interactions energy: -692.062 where: short stacking energy: -296.053 Base-Backbone interact. energy: 0.182 local terms energy: -311.680251 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -78.960 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -912.764290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.764290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.517974 (E_RNA) where: Base-Base interactions energy: -616.506 where: short stacking energy: -262.418 Base-Backbone interact. energy: 0.052 local terms energy: -302.063912 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -859.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.471936 (E_RNA) where: Base-Base interactions energy: -612.279 where: short stacking energy: -237.261 Base-Backbone interact. energy: 0.362 local terms energy: -248.554317 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -43.651 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1334.377690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.377690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.193524 (E_RNA) where: Base-Base interactions energy: -921.064 where: short stacking energy: -415.980 Base-Backbone interact. energy: -1.964 local terms energy: -412.165425 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -77.070 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -124.854 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1231.156364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.156364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.426508 (E_RNA) where: Base-Base interactions energy: -843.247 where: short stacking energy: -400.272 Base-Backbone interact. energy: 0.020 local terms energy: -388.199662 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -78.979 flat angles C4'-P-C4' energy: -80.393 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -110.616 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1166.052697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.052697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.737319 (E_RNA) where: Base-Base interactions energy: -829.868 where: short stacking energy: -347.519 Base-Backbone interact. energy: -1.400 local terms energy: -346.469232 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -93.328 Dist. restrs. and SS energy: 11.685 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1179.471651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.471651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.952997 (E_RNA) where: Base-Base interactions energy: -811.958 where: short stacking energy: -358.206 Base-Backbone interact. energy: -0.845 local terms energy: -367.149849 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -77.161 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -94.790 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1147.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.984160 (E_RNA) where: Base-Base interactions energy: -802.403 where: short stacking energy: -342.873 Base-Backbone interact. energy: -0.247 local terms energy: -345.333884 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -100.599 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1088.957299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.957299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.253059 (E_RNA) where: Base-Base interactions energy: -736.962 where: short stacking energy: -313.765 Base-Backbone interact. energy: -1.896 local terms energy: -350.395397 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -81.746 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1060.036321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.036321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.674847 (E_RNA) where: Base-Base interactions energy: -724.482 where: short stacking energy: -308.534 Base-Backbone interact. energy: -0.649 local terms energy: -335.543422 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -87.623 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -938.797655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.797655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.633897 (E_RNA) where: Base-Base interactions energy: -648.833 where: short stacking energy: -276.362 Base-Backbone interact. energy: -0.136 local terms energy: -290.665105 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -58.808 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -932.189917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.189917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.198493 (E_RNA) where: Base-Base interactions energy: -620.530 where: short stacking energy: -258.930 Base-Backbone interact. energy: -1.198 local terms energy: -311.470825 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -73.687 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: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -914.556803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.556803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.858443 (E_RNA) where: Base-Base interactions energy: -616.583 where: short stacking energy: -246.802 Base-Backbone interact. energy: -0.438 local terms energy: -298.837781 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -57.257 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1372.603080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.603080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.282293 (E_RNA) where: Base-Base interactions energy: -954.009 where: short stacking energy: -422.194 Base-Backbone interact. energy: -1.058 local terms energy: -419.215447 where: bonds (distance) C4'-P energy: -76.053 bonds (distance) P-C4' energy: -76.891 flat angles C4'-P-C4' energy: -88.773 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -125.248 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1238.184848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.184848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.464795 (E_RNA) where: Base-Base interactions energy: -835.453 where: short stacking energy: -385.507 Base-Backbone interact. energy: -0.537 local terms energy: -402.474223 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -75.414 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -106.236 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1185.548627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.548627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.278334 (E_RNA) where: Base-Base interactions energy: -829.752 where: short stacking energy: -348.720 Base-Backbone interact. energy: 2.175 local terms energy: -370.700410 where: bonds (distance) C4'-P energy: -78.313 bonds (distance) P-C4' energy: -81.999 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: 12.730 (S_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: 19 Temperature: 1.050000 Total energy: -1194.650633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.650633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.434565 (E_RNA) where: Base-Base interactions energy: -819.493 where: short stacking energy: -358.848 Base-Backbone interact. energy: -1.837 local terms energy: -374.104936 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -79.402 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -95.408 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1181.482169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.482169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.202062 (E_RNA) where: Base-Base interactions energy: -812.052 where: short stacking energy: -356.845 Base-Backbone interact. energy: -0.850 local terms energy: -369.299246 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -86.240 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -100.080 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1071.898569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.898569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.322484 (E_RNA) where: Base-Base interactions energy: -721.499 where: short stacking energy: -309.576 Base-Backbone interact. energy: -0.620 local terms energy: -350.202956 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -78.296 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -55.683 tors. eta vs tors. theta energy: -79.804 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1046.280636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.280636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.729703 (E_RNA) where: Base-Base interactions energy: -706.182 where: short stacking energy: -288.306 Base-Backbone interact. energy: -0.777 local terms energy: -339.770135 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -87.358 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -77.033 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -950.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.470802 (E_RNA) where: Base-Base interactions energy: -660.097 where: short stacking energy: -261.996 Base-Backbone interact. energy: -0.180 local terms energy: -290.193920 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -56.224 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -979.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.113537 (E_RNA) where: Base-Base interactions energy: -668.981 where: short stacking energy: -261.233 Base-Backbone interact. energy: -0.228 local terms energy: -310.905060 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -62.997 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: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -917.018071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.670515 (E_RNA) where: Base-Base interactions energy: -654.838 where: short stacking energy: -271.229 Base-Backbone interact. energy: 4.139 local terms energy: -266.971755 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -60.773 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1382.059824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.059824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.046757 (E_RNA) where: Base-Base interactions energy: -949.207 where: short stacking energy: -428.525 Base-Backbone interact. energy: -1.988 local terms energy: -431.851898 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -64.725 tors. eta vs tors. theta energy: -126.328 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1224.578896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.578896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.382350 (E_RNA) where: Base-Base interactions energy: -818.660 where: short stacking energy: -372.827 Base-Backbone interact. energy: -0.917 local terms energy: -405.805604 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -82.139 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -101.869 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1250.157378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.157378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.831490 (E_RNA) where: Base-Base interactions energy: -861.709 where: short stacking energy: -392.371 Base-Backbone interact. energy: -1.165 local terms energy: -387.957477 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -111.124 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1155.260098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.260098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.120924 (E_RNA) where: Base-Base interactions energy: -790.155 where: short stacking energy: -317.557 Base-Backbone interact. energy: -3.357 local terms energy: -373.608693 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1177.447815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.447815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.899319 (E_RNA) where: Base-Base interactions energy: -804.514 where: short stacking energy: -347.140 Base-Backbone interact. energy: 0.450 local terms energy: -373.835482 where: bonds (distance) C4'-P energy: -76.629 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -94.129 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1114.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.380056 (E_RNA) where: Base-Base interactions energy: -768.408 where: short stacking energy: -319.850 Base-Backbone interact. energy: -0.369 local terms energy: -345.602782 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -82.033 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1078.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.504119 (E_RNA) where: Base-Base interactions energy: -729.184 where: short stacking energy: -306.767 Base-Backbone interact. energy: -0.801 local terms energy: -349.519386 where: bonds (distance) C4'-P energy: -75.242 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -82.371 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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1052.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.670391 (E_RNA) where: Base-Base interactions energy: -716.867 where: short stacking energy: -311.395 Base-Backbone interact. energy: -0.125 local terms energy: -336.678182 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -85.191 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -945.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.215782 (E_RNA) where: Base-Base interactions energy: -631.300 where: short stacking energy: -259.979 Base-Backbone interact. energy: 5.079 local terms energy: -319.994381 where: bonds (distance) C4'-P energy: -71.153 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -67.820 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -966.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.013860 (E_RNA) where: Base-Base interactions energy: -675.971 where: short stacking energy: -279.170 Base-Backbone interact. energy: -0.885 local terms energy: -290.157393 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -72.818 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1363.415951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.415951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.711571 (E_RNA) where: Base-Base interactions energy: -929.552 where: short stacking energy: -431.451 Base-Backbone interact. energy: -0.371 local terms energy: -434.788344 where: bonds (distance) C4'-P energy: -69.963 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -71.135 tors. eta vs tors. theta energy: -132.922 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1257.557560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.557560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.700566 (E_RNA) where: Base-Base interactions energy: -846.540 where: short stacking energy: -370.048 Base-Backbone interact. energy: -0.397 local terms energy: -410.763092 where: bonds (distance) C4'-P energy: -79.382 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -56.871 tors. eta vs tors. theta energy: -110.592 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1218.866875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.866875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.517451 (E_RNA) where: Base-Base interactions energy: -819.950 where: short stacking energy: -363.961 Base-Backbone interact. energy: -1.311 local terms energy: -398.256062 where: bonds (distance) C4'-P energy: -74.469 bonds (distance) P-C4' energy: -76.868 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -107.277 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1145.371431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.371431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.551659 (E_RNA) where: Base-Base interactions energy: -804.818 where: short stacking energy: -345.327 Base-Backbone interact. energy: 4.818 local terms energy: -357.551159 where: bonds (distance) C4'-P energy: -76.630 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: 12.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1173.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.872445 (E_RNA) where: Base-Base interactions energy: -817.027 where: short stacking energy: -356.464 Base-Backbone interact. energy: 0.520 local terms energy: -358.365658 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -85.427 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1114.497299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.497299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.597825 (E_RNA) where: Base-Base interactions energy: -764.614 where: short stacking energy: -337.013 Base-Backbone interact. energy: -0.843 local terms energy: -350.140628 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1056.475809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.475809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.358844 (E_RNA) where: Base-Base interactions energy: -700.469 where: short stacking energy: -292.328 Base-Backbone interact. energy: -1.142 local terms energy: -355.747356 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -83.469 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1074.131300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.131300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.503798 (E_RNA) where: Base-Base interactions energy: -737.060 where: short stacking energy: -305.454 Base-Backbone interact. energy: 1.610 local terms energy: -339.053849 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -86.330 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -945.164020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.164020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.873151 (E_RNA) where: Base-Base interactions energy: -644.596 where: short stacking energy: -274.450 Base-Backbone interact. energy: 1.083 local terms energy: -302.360187 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -66.216 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -962.526841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.526841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.363940 (E_RNA) where: Base-Base interactions energy: -663.143 where: short stacking energy: -272.237 Base-Backbone interact. energy: 1.359 local terms energy: -301.580792 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -68.927 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1334.369719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.369719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.323562 (E_RNA) where: Base-Base interactions energy: -923.937 where: short stacking energy: -420.817 Base-Backbone interact. energy: -3.729 local terms energy: -408.657469 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -89.347 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -126.335 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1284.112054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.112054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.399680 (E_RNA) where: Base-Base interactions energy: -873.669 where: short stacking energy: -389.113 Base-Backbone interact. energy: -2.006 local terms energy: -408.724922 where: bonds (distance) C4'-P energy: -77.834 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -90.478 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -108.288 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1235.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.258671 (E_RNA) where: Base-Base interactions energy: -812.200 where: short stacking energy: -379.451 Base-Backbone interact. energy: -0.397 local terms energy: -423.661437 where: bonds (distance) C4'-P energy: -72.871 bonds (distance) P-C4' energy: -86.251 flat angles C4'-P-C4' energy: -86.262 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -117.247 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1131.281652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.281652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.813983 (E_RNA) where: Base-Base interactions energy: -800.135 where: short stacking energy: -335.469 Base-Backbone interact. energy: 0.034 local terms energy: -343.712682 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -68.226 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -90.270 Dist. restrs. and SS energy: 12.532 (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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1185.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.078141 (E_RNA) where: Base-Base interactions energy: -828.964 where: short stacking energy: -371.598 Base-Backbone interact. energy: -1.057 local terms energy: -356.057199 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -100.942 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1135.288238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.785944 (E_RNA) where: Base-Base interactions energy: -762.883 where: short stacking energy: -323.539 Base-Backbone interact. energy: -2.171 local terms energy: -370.732193 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -91.062 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1101.103711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.103711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.377040 (E_RNA) where: Base-Base interactions energy: -779.210 where: short stacking energy: -322.677 Base-Backbone interact. energy: -1.400 local terms energy: -320.766464 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -994.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.948368 (E_RNA) where: Base-Base interactions energy: -677.988 where: short stacking energy: -275.701 Base-Backbone interact. energy: -0.821 local terms energy: -316.139326 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -74.970 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -986.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.914312 (E_RNA) where: Base-Base interactions energy: -667.791 where: short stacking energy: -272.770 Base-Backbone interact. energy: -0.731 local terms energy: -318.392087 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -68.794 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -947.588775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.588775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.728720 (E_RNA) where: Base-Base interactions energy: -669.117 where: short stacking energy: -272.453 Base-Backbone interact. energy: 0.504 local terms energy: -280.115584 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -62.738 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1334.442819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.879280 (E_RNA) where: Base-Base interactions energy: -925.409 where: short stacking energy: -408.914 Base-Backbone interact. energy: -0.754 local terms energy: -410.716545 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -75.654 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -121.070 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1317.049566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.049566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.292476 (E_RNA) where: Base-Base interactions energy: -889.540 where: short stacking energy: -394.981 Base-Backbone interact. energy: -0.972 local terms energy: -426.780118 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -79.678 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -123.092 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1246.143977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.143977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.527434 (E_RNA) where: Base-Base interactions energy: -849.436 where: short stacking energy: -385.914 Base-Backbone interact. energy: -0.747 local terms energy: -396.344514 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -107.211 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: 23 Temperature: 1.050000 Total energy: -1131.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.008598 (E_RNA) where: Base-Base interactions energy: -784.264 where: short stacking energy: -358.426 Base-Backbone interact. energy: -2.200 local terms energy: -359.544843 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -99.728 Dist. restrs. and SS energy: 14.755 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1203.414125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.414125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.926755 (E_RNA) where: Base-Base interactions energy: -832.605 where: short stacking energy: -343.437 Base-Backbone interact. energy: 1.278 local terms energy: -372.599060 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -85.903 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -95.417 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: 23 Temperature: 1.150000 Total energy: -1128.920909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.920909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.666978 (E_RNA) where: Base-Base interactions energy: -777.584 where: short stacking energy: -338.630 Base-Backbone interact. energy: -0.849 local terms energy: -351.233913 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -75.480 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -96.524 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: 23 Temperature: 1.200000 Total energy: -1106.321795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.321795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.796359 (E_RNA) where: Base-Base interactions energy: -776.758 where: short stacking energy: -320.283 Base-Backbone interact. energy: -0.600 local terms energy: -329.438172 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -86.531 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -996.963363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.963363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.718395 (E_RNA) where: Base-Base interactions energy: -700.018 where: short stacking energy: -296.758 Base-Backbone interact. energy: -1.982 local terms energy: -295.718416 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -72.868 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -986.603141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.603141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.987746 (E_RNA) where: Base-Base interactions energy: -684.523 where: short stacking energy: -312.969 Base-Backbone interact. energy: 0.326 local terms energy: -302.790680 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -73.119 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: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -985.953578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.953578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.149465 (E_RNA) where: Base-Base interactions energy: -699.519 where: short stacking energy: -285.079 Base-Backbone interact. energy: -0.429 local terms energy: -286.201367 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -72.246 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1322.072710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.072710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.574402 (E_RNA) where: Base-Base interactions energy: -909.650 where: short stacking energy: -432.098 Base-Backbone interact. energy: -1.044 local terms energy: -414.880900 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -123.068 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1320.274823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.274823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.089404 (E_RNA) where: Base-Base interactions energy: -899.909 where: short stacking energy: -414.951 Base-Backbone interact. energy: -0.371 local terms energy: -420.809391 where: bonds (distance) C4'-P energy: -78.985 bonds (distance) P-C4' energy: -76.500 flat angles C4'-P-C4' energy: -83.804 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -129.055 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1200.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.148540 (E_RNA) where: Base-Base interactions energy: -837.955 where: short stacking energy: -360.918 Base-Backbone interact. energy: -2.734 local terms energy: -372.459305 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -101.434 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1188.671319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.671319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.144338 (E_RNA) where: Base-Base interactions energy: -799.712 where: short stacking energy: -351.952 Base-Backbone interact. energy: -0.470 local terms energy: -388.962297 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -72.580 flat angles C4'-P-C4' energy: -77.573 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -107.613 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1171.530870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.530870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.823432 (E_RNA) where: Base-Base interactions energy: -816.698 where: short stacking energy: -355.436 Base-Backbone interact. energy: -0.771 local terms energy: -354.354770 where: bonds (distance) C4'-P energy: -75.456 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -94.700 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1123.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.625432 (E_RNA) where: Base-Base interactions energy: -769.291 where: short stacking energy: -328.076 Base-Backbone interact. energy: -0.235 local terms energy: -354.099097 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -71.580 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -88.937 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1091.246955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.246955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.082049 (E_RNA) where: Base-Base interactions energy: -760.624 where: short stacking energy: -327.852 Base-Backbone interact. energy: -1.551 local terms energy: -329.906630 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -89.191 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1008.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.523477 (E_RNA) where: Base-Base interactions energy: -680.656 where: short stacking energy: -285.904 Base-Backbone interact. energy: -1.158 local terms energy: -327.708725 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -77.625 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -79.573 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1006.717419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.717419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.164778 (E_RNA) where: Base-Base interactions energy: -715.222 where: short stacking energy: -304.576 Base-Backbone interact. energy: -0.510 local terms energy: -291.432607 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -976.995168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.995168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.338445 (E_RNA) where: Base-Base interactions energy: -682.580 where: short stacking energy: -263.304 Base-Backbone interact. energy: 0.162 local terms energy: -295.920796 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -60.039 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1322.384991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.384991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.605670 (E_RNA) where: Base-Base interactions energy: -896.465 where: short stacking energy: -400.845 Base-Backbone interact. energy: -1.272 local terms energy: -427.869374 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -84.326 flat angles C4'-P-C4' energy: -91.776 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -121.517 Dist. restrs. and SS energy: 3.221 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1325.723800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.723800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.350054 (E_RNA) where: Base-Base interactions energy: -894.574 where: short stacking energy: -403.563 Base-Backbone interact. energy: 0.987 local terms energy: -432.762596 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -85.900 flat angles P-C4'-P energy: -69.909 tors. eta vs tors. theta energy: -123.966 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1187.647306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.647306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.583379 (E_RNA) where: Base-Base interactions energy: -820.675 where: short stacking energy: -357.879 Base-Backbone interact. energy: 0.651 local terms energy: -380.558965 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -101.133 Dist. restrs. and SS energy: 12.936 (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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1211.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.421711 (E_RNA) where: Base-Base interactions energy: -832.155 where: short stacking energy: -375.745 Base-Backbone interact. energy: -1.236 local terms energy: -379.030552 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -102.255 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1151.900531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.900531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.315164 (E_RNA) where: Base-Base interactions energy: -789.753 where: short stacking energy: -344.803 Base-Backbone interact. energy: -0.048 local terms energy: -362.513809 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -94.777 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1141.900346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.900346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.293215 (E_RNA) where: Base-Base interactions energy: -795.232 where: short stacking energy: -336.475 Base-Backbone interact. energy: 2.099 local terms energy: -349.159476 where: bonds (distance) C4'-P energy: -63.527 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -93.387 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1133.689639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.689639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.534086 (E_RNA) where: Base-Base interactions energy: -777.886 where: short stacking energy: -340.359 Base-Backbone interact. energy: 0.319 local terms energy: -356.966905 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -77.014 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -92.701 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -996.970152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.970152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.583194 (E_RNA) where: Base-Base interactions energy: -682.913 where: short stacking energy: -292.689 Base-Backbone interact. energy: -2.099 local terms energy: -312.571139 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -74.768 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -981.198225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.198225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.965030 (E_RNA) where: Base-Base interactions energy: -675.365 where: short stacking energy: -285.835 Base-Backbone interact. energy: -0.662 local terms energy: -305.938367 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -68.827 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -945.628183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.628183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.768679 (E_RNA) where: Base-Base interactions energy: -640.492 where: short stacking energy: -251.477 Base-Backbone interact. energy: 1.786 local terms energy: -308.061846 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -67.057 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1310.870638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.870638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.346299 (E_RNA) where: Base-Base interactions energy: -893.500 where: short stacking energy: -399.358 Base-Backbone interact. energy: -0.980 local terms energy: -416.867179 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -63.295 tors. eta vs tors. theta energy: -110.627 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1289.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.563144 (E_RNA) where: Base-Base interactions energy: -882.687 where: short stacking energy: -401.041 Base-Backbone interact. energy: -0.724 local terms energy: -409.152719 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -80.891 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -119.133 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1260.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.641604 (E_RNA) where: Base-Base interactions energy: -862.625 where: short stacking energy: -377.526 Base-Backbone interact. energy: 1.449 local terms energy: -400.465018 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -116.916 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1209.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.966603 (E_RNA) where: Base-Base interactions energy: -843.292 where: short stacking energy: -372.869 Base-Backbone interact. energy: -1.121 local terms energy: -375.553468 where: bonds (distance) C4'-P energy: -71.808 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -106.776 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1146.474308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.474308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.068304 (E_RNA) where: Base-Base interactions energy: -783.408 where: short stacking energy: -342.762 Base-Backbone interact. energy: 0.224 local terms energy: -363.884842 where: bonds (distance) C4'-P energy: -73.334 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -91.685 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1116.984717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.984717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.090845 (E_RNA) where: Base-Base interactions energy: -771.597 where: short stacking energy: -313.453 Base-Backbone interact. energy: -1.626 local terms energy: -343.867077 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -80.740 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 0.106 (S_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: 26 Temperature: 1.200000 Total energy: -1130.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.559901 (E_RNA) where: Base-Base interactions energy: -790.179 where: short stacking energy: -324.870 Base-Backbone interact. energy: -0.160 local terms energy: -341.220989 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -78.421 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -972.743203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.743203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.140131 (E_RNA) where: Base-Base interactions energy: -650.997 where: short stacking energy: -274.117 Base-Backbone interact. energy: -0.386 local terms energy: -321.756703 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -72.810 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: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1012.382657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.382657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.086021 (E_RNA) where: Base-Base interactions energy: -707.975 where: short stacking energy: -289.087 Base-Backbone interact. energy: -1.519 local terms energy: -303.592478 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -69.703 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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -951.866591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.866591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.702771 (E_RNA) where: Base-Base interactions energy: -672.235 where: short stacking energy: -275.481 Base-Backbone interact. energy: -1.209 local terms energy: -279.257949 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -57.100 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1331.662510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.662510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.929456 (E_RNA) where: Base-Base interactions energy: -922.107 where: short stacking energy: -434.841 Base-Backbone interact. energy: -0.769 local terms energy: -410.053783 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -124.314 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1303.135330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.804943 (E_RNA) where: Base-Base interactions energy: -912.840 where: short stacking energy: -406.761 Base-Backbone interact. energy: -1.274 local terms energy: -392.691031 where: bonds (distance) C4'-P energy: -72.285 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -86.760 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -105.570 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1235.124982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.124982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.767034 (E_RNA) where: Base-Base interactions energy: -842.262 where: short stacking energy: -365.596 Base-Backbone interact. energy: 2.101 local terms energy: -395.606743 where: bonds (distance) C4'-P energy: -75.102 bonds (distance) P-C4' energy: -76.694 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -102.156 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1207.097100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.097100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.125647 (E_RNA) where: Base-Base interactions energy: -840.402 where: short stacking energy: -371.021 Base-Backbone interact. energy: -0.043 local terms energy: -375.680370 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -108.189 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1176.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.177184 (E_RNA) where: Base-Base interactions energy: -806.754 where: short stacking energy: -351.490 Base-Backbone interact. energy: -0.267 local terms energy: -370.156393 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -101.320 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1129.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.041447 (E_RNA) where: Base-Base interactions energy: -796.888 where: short stacking energy: -336.185 Base-Backbone interact. energy: -0.638 local terms energy: -332.514574 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -95.400 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1097.954698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.954698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.936580 (E_RNA) where: Base-Base interactions energy: -755.824 where: short stacking energy: -311.412 Base-Backbone interact. energy: 0.170 local terms energy: -343.282362 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -89.969 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1014.508341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.508341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.564698 (E_RNA) where: Base-Base interactions energy: -699.791 where: short stacking energy: -311.104 Base-Backbone interact. energy: -0.868 local terms energy: -314.905821 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -84.820 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -955.958593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.958593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.317088 (E_RNA) where: Base-Base interactions energy: -660.015 where: short stacking energy: -275.982 Base-Backbone interact. energy: -1.681 local terms energy: -294.621100 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.358 (S_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: -958.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.263450 (E_RNA) where: Base-Base interactions energy: -658.721 where: short stacking energy: -282.499 Base-Backbone interact. energy: 0.763 local terms energy: -301.305444 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -67.722 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1354.979121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.979121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.313311 (E_RNA) where: Base-Base interactions energy: -914.983 where: short stacking energy: -437.759 Base-Backbone interact. energy: -0.305 local terms energy: -440.025982 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -95.788 flat angles P-C4'-P energy: -67.397 tors. eta vs tors. theta energy: -130.138 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1312.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.087465 (E_RNA) where: Base-Base interactions energy: -903.755 where: short stacking energy: -392.897 Base-Backbone interact. energy: -0.842 local terms energy: -412.490208 where: bonds (distance) C4'-P energy: -72.550 bonds (distance) P-C4' energy: -83.826 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -116.095 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1279.927481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.927481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.481008 (E_RNA) where: Base-Base interactions energy: -865.337 where: short stacking energy: -391.416 Base-Backbone interact. energy: -0.258 local terms energy: -414.886050 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -80.103 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -114.783 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1186.016921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.016921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.315321 (E_RNA) where: Base-Base interactions energy: -822.990 where: short stacking energy: -354.700 Base-Backbone interact. energy: -0.046 local terms energy: -370.279629 where: bonds (distance) C4'-P energy: -77.611 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -101.286 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1175.709967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.709967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.110286 (E_RNA) where: Base-Base interactions energy: -822.711 where: short stacking energy: -365.832 Base-Backbone interact. energy: -1.215 local terms energy: -352.184266 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -91.197 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: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1172.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.975338 (E_RNA) where: Base-Base interactions energy: -812.791 where: short stacking energy: -355.024 Base-Backbone interact. energy: -0.426 local terms energy: -359.759043 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -76.279 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -104.265 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1059.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.062000 (E_RNA) where: Base-Base interactions energy: -711.863 where: short stacking energy: -319.121 Base-Backbone interact. energy: 1.745 local terms energy: -349.944397 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -77.591 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -83.170 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1080.852227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.852227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.352174 (E_RNA) where: Base-Base interactions energy: -772.988 where: short stacking energy: -331.101 Base-Backbone interact. energy: -1.517 local terms energy: -306.847671 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -88.890 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1010.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.660265 (E_RNA) where: Base-Base interactions energy: -673.075 where: short stacking energy: -284.145 Base-Backbone interact. energy: -0.930 local terms energy: -336.654948 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -71.879 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -81.458 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -980.209412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.209412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.528239 (E_RNA) where: Base-Base interactions energy: -676.249 where: short stacking energy: -285.325 Base-Backbone interact. energy: 2.396 local terms energy: -307.675928 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -76.585 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1337.950716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.950716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.185577 (E_RNA) where: Base-Base interactions energy: -914.839 where: short stacking energy: -435.459 Base-Backbone interact. energy: 0.919 local terms energy: -424.266211 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -92.458 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -131.110 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1300.142875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.142875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.199037 (E_RNA) where: Base-Base interactions energy: -900.242 where: short stacking energy: -398.092 Base-Backbone interact. energy: 1.987 local terms energy: -408.944395 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -79.279 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 7.056 (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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1273.540541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.540541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.983193 (E_RNA) where: Base-Base interactions energy: -881.180 where: short stacking energy: -395.198 Base-Backbone interact. energy: -2.514 local terms energy: -390.288517 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -84.850 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -112.571 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1228.983180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.983180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.289058 (E_RNA) where: Base-Base interactions energy: -854.996 where: short stacking energy: -367.772 Base-Backbone interact. energy: -1.461 local terms energy: -372.831906 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -84.283 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -96.656 Dist. restrs. and SS energy: 0.306 (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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1180.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.754439 (E_RNA) where: Base-Base interactions energy: -829.649 where: short stacking energy: -357.622 Base-Backbone interact. energy: -0.730 local terms energy: -358.375105 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -95.761 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1147.347624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.347624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.650725 (E_RNA) where: Base-Base interactions energy: -784.202 where: short stacking energy: -340.742 Base-Backbone interact. energy: 2.204 local terms energy: -366.652681 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -94.527 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1019.081729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.081729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.054144 (E_RNA) where: Base-Base interactions energy: -689.476 where: short stacking energy: -297.210 Base-Backbone interact. energy: -1.024 local terms energy: -329.554271 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -81.907 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1099.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.236973 (E_RNA) where: Base-Base interactions energy: -771.692 where: short stacking energy: -328.290 Base-Backbone interact. energy: 1.336 local terms energy: -329.881174 where: bonds (distance) C4'-P energy: -69.143 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -85.396 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -977.712118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.712118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.715717 (E_RNA) where: Base-Base interactions energy: -696.942 where: short stacking energy: -290.412 Base-Backbone interact. energy: -0.886 local terms energy: -280.887890 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -77.160 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -971.048212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.048212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.440885 (E_RNA) where: Base-Base interactions energy: -668.175 where: short stacking energy: -284.320 Base-Backbone interact. energy: 5.592 local terms energy: -309.857666 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -68.833 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -78.534 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1337.414867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.414867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.244148 (E_RNA) where: Base-Base interactions energy: -902.812 where: short stacking energy: -434.383 Base-Backbone interact. energy: -0.245 local terms energy: -435.187191 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -80.774 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -64.348 tors. eta vs tors. theta energy: -131.015 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1318.419610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.419610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.730092 (E_RNA) where: Base-Base interactions energy: -903.957 where: short stacking energy: -411.521 Base-Backbone interact. energy: -1.606 local terms energy: -418.166744 where: bonds (distance) C4'-P energy: -82.589 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -89.554 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 5.310 (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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1279.419200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.858861 (E_RNA) where: Base-Base interactions energy: -879.840 where: short stacking energy: -386.156 Base-Backbone interact. energy: -0.887 local terms energy: -399.131671 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -87.487 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -112.192 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1235.194470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.194470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.388044 (E_RNA) where: Base-Base interactions energy: -857.404 where: short stacking energy: -380.210 Base-Backbone interact. energy: -1.039 local terms energy: -376.944885 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -105.046 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1180.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.698608 (E_RNA) where: Base-Base interactions energy: -806.660 where: short stacking energy: -343.961 Base-Backbone interact. energy: 0.691 local terms energy: -381.729449 where: bonds (distance) C4'-P energy: -67.003 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -111.502 Dist. restrs. and SS energy: 7.099 (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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1187.953931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.953931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.488135 (E_RNA) where: Base-Base interactions energy: -814.373 where: short stacking energy: -345.309 Base-Backbone interact. energy: -0.524 local terms energy: -373.591143 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -95.905 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1109.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.900489 (E_RNA) where: Base-Base interactions energy: -759.939 where: short stacking energy: -324.942 Base-Backbone interact. energy: -0.519 local terms energy: -350.441653 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -92.246 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -978.781045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.781045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.183931 (E_RNA) where: Base-Base interactions energy: -679.188 where: short stacking energy: -279.182 Base-Backbone interact. energy: -1.016 local terms energy: -299.979725 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -51.638 tors. eta vs tors. theta energy: -62.988 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -976.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.625407 (E_RNA) where: Base-Base interactions energy: -683.160 where: short stacking energy: -294.049 Base-Backbone interact. energy: -1.540 local terms energy: -292.925626 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -63.712 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -939.935298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.935298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.332445 (E_RNA) where: Base-Base interactions energy: -652.028 where: short stacking energy: -262.196 Base-Backbone interact. energy: -0.503 local terms energy: -287.801183 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -67.961 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1326.154688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.154688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.956542 (E_RNA) where: Base-Base interactions energy: -906.875 where: short stacking energy: -420.179 Base-Backbone interact. energy: -0.830 local terms energy: -419.252043 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -74.947 flat angles C4'-P-C4' energy: -91.874 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -119.254 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: 31 Temperature: 0.950000 Total energy: -1312.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.433320 (E_RNA) where: Base-Base interactions energy: -899.583 where: short stacking energy: -402.646 Base-Backbone interact. energy: -1.643 local terms energy: -413.206668 where: bonds (distance) C4'-P energy: -67.215 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -87.662 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -123.462 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1264.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.164973 (E_RNA) where: Base-Base interactions energy: -870.664 where: short stacking energy: -381.840 Base-Backbone interact. energy: -0.724 local terms energy: -397.776143 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -109.871 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1245.600521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.600521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.839304 (E_RNA) where: Base-Base interactions energy: -867.121 where: short stacking energy: -377.855 Base-Backbone interact. energy: -2.010 local terms energy: -376.708714 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -112.702 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1166.804851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.804851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.818567 (E_RNA) where: Base-Base interactions energy: -799.601 where: short stacking energy: -352.618 Base-Backbone interact. energy: -1.079 local terms energy: -372.138878 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -81.883 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -106.081 Dist. restrs. and SS energy: 6.014 (S_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: 31 Temperature: 1.150000 Total energy: -1162.175107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.175107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.606903 (E_RNA) where: Base-Base interactions energy: -789.630 where: short stacking energy: -338.955 Base-Backbone interact. energy: -0.906 local terms energy: -372.071462 where: bonds (distance) C4'-P energy: -76.793 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -102.414 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1141.074071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.074071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.122829 (E_RNA) where: Base-Base interactions energy: -814.742 where: short stacking energy: -344.553 Base-Backbone interact. energy: -0.560 local terms energy: -326.820932 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -96.716 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1013.493915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.493915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.020466 (E_RNA) where: Base-Base interactions energy: -686.767 where: short stacking energy: -281.116 Base-Backbone interact. energy: -0.698 local terms energy: -326.555122 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -76.039 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -974.623267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.623267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.935131 (E_RNA) where: Base-Base interactions energy: -675.988 where: short stacking energy: -280.754 Base-Backbone interact. energy: 0.600 local terms energy: -299.547197 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -67.607 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -980.481837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.481837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.450396 (E_RNA) where: Base-Base interactions energy: -670.131 where: short stacking energy: -283.456 Base-Backbone interact. energy: 7.305 local terms energy: -318.623916 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -45.814 tors. eta vs tors. theta energy: -72.459 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1359.733463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.733463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.957750 (E_RNA) where: Base-Base interactions energy: -931.203 where: short stacking energy: -423.938 Base-Backbone interact. energy: -0.406 local terms energy: -428.348619 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -90.103 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -126.913 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1322.149270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.149270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.564658 (E_RNA) where: Base-Base interactions energy: -918.632 where: short stacking energy: -421.888 Base-Backbone interact. energy: -0.935 local terms energy: -402.998372 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -117.818 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1266.057818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.057818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.419797 (E_RNA) where: Base-Base interactions energy: -875.833 where: short stacking energy: -385.670 Base-Backbone interact. energy: 0.470 local terms energy: -396.056539 where: bonds (distance) C4'-P energy: -73.422 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 5.362 (S_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: 32 Temperature: 1.050000 Total energy: -1228.279165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.279165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.034264 (E_RNA) where: Base-Base interactions energy: -858.630 where: short stacking energy: -378.687 Base-Backbone interact. energy: -2.928 local terms energy: -367.476164 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -104.994 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: 32 Temperature: 1.100000 Total energy: -1203.343877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.343877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.632745 (E_RNA) where: Base-Base interactions energy: -821.940 where: short stacking energy: -342.337 Base-Backbone interact. energy: -1.591 local terms energy: -380.102300 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -83.993 flat angles P-C4'-P energy: -55.449 tors. eta vs tors. theta energy: -107.568 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1178.511179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.511179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.704592 (E_RNA) where: Base-Base interactions energy: -821.528 where: short stacking energy: -351.694 Base-Backbone interact. energy: 0.512 local terms energy: -364.688107 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -72.805 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -101.923 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1125.603817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.603817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.129234 (E_RNA) where: Base-Base interactions energy: -793.066 where: short stacking energy: -316.385 Base-Backbone interact. energy: -0.671 local terms energy: -332.392191 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -53.997 tors. eta vs tors. theta energy: -95.323 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1031.012607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.012607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.343108 (E_RNA) where: Base-Base interactions energy: -703.704 where: short stacking energy: -287.898 Base-Backbone interact. energy: -1.943 local terms energy: -325.696016 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -72.206 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -965.812661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.812661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.234320 (E_RNA) where: Base-Base interactions energy: -672.416 where: short stacking energy: -282.891 Base-Backbone interact. energy: -2.389 local terms energy: -291.428844 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -61.305 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -970.792085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.792085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.305475 (E_RNA) where: Base-Base interactions energy: -672.284 where: short stacking energy: -288.973 Base-Backbone interact. energy: -0.705 local terms energy: -298.316616 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -72.200 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1336.210718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.210718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.590453 (E_RNA) where: Base-Base interactions energy: -918.128 where: short stacking energy: -404.825 Base-Backbone interact. energy: -0.741 local terms energy: -417.721773 where: bonds (distance) C4'-P energy: -74.915 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -86.082 flat angles P-C4'-P energy: -69.036 tors. eta vs tors. theta energy: -116.355 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1308.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.360308 (E_RNA) where: Base-Base interactions energy: -906.193 where: short stacking energy: -421.926 Base-Backbone interact. energy: 2.723 local terms energy: -405.890704 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -62.540 tors. eta vs tors. theta energy: -118.149 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1291.656807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.656807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.528463 (E_RNA) where: Base-Base interactions energy: -874.285 where: short stacking energy: -393.458 Base-Backbone interact. energy: 0.768 local terms energy: -428.011212 where: bonds (distance) C4'-P energy: -76.424 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -85.221 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -122.786 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1231.370598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.370598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.437638 (E_RNA) where: Base-Base interactions energy: -843.956 where: short stacking energy: -376.798 Base-Backbone interact. energy: -0.735 local terms energy: -386.746140 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -114.520 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1181.299966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.299966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.692575 (E_RNA) where: Base-Base interactions energy: -824.682 where: short stacking energy: -340.622 Base-Backbone interact. energy: -0.210 local terms energy: -356.800481 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -102.562 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1171.947033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.947033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.942872 (E_RNA) where: Base-Base interactions energy: -811.765 where: short stacking energy: -333.420 Base-Backbone interact. energy: -1.267 local terms energy: -368.910855 where: bonds (distance) C4'-P energy: -76.886 bonds (distance) P-C4' energy: -82.886 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 9.996 (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: 33 Temperature: 1.200000 Total energy: -1133.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.299036 (E_RNA) where: Base-Base interactions energy: -792.787 where: short stacking energy: -326.371 Base-Backbone interact. energy: -1.002 local terms energy: -340.510247 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -96.429 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -991.959761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.959761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.723853 (E_RNA) where: Base-Base interactions energy: -678.923 where: short stacking energy: -284.039 Base-Backbone interact. energy: -1.503 local terms energy: -312.297512 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -69.845 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -978.432556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.432556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.308867 (E_RNA) where: Base-Base interactions energy: -685.259 where: short stacking energy: -277.620 Base-Backbone interact. energy: -0.664 local terms energy: -293.385332 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -66.403 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: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -956.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.216492 (E_RNA) where: Base-Base interactions energy: -639.894 where: short stacking energy: -261.060 Base-Backbone interact. energy: -1.074 local terms energy: -316.249319 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -73.638 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: 34 Temperature: 0.900000 Total energy: -1337.820749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.820749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.433247 (E_RNA) where: Base-Base interactions energy: -926.010 where: short stacking energy: -424.934 Base-Backbone interact. energy: -0.442 local terms energy: -411.981332 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -66.306 tors. eta vs tors. theta energy: -117.513 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1305.965779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.965779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.660719 (E_RNA) where: Base-Base interactions energy: -893.944 where: short stacking energy: -407.222 Base-Backbone interact. energy: -0.170 local terms energy: -412.547109 where: bonds (distance) C4'-P energy: -79.343 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -58.805 tors. eta vs tors. theta energy: -117.294 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1266.997701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.997701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.496968 (E_RNA) where: Base-Base interactions energy: -853.922 where: short stacking energy: -378.800 Base-Backbone interact. energy: 3.160 local terms energy: -422.734333 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -82.340 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -116.530 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1218.645118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.645118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.338608 (E_RNA) where: Base-Base interactions energy: -831.612 where: short stacking energy: -387.453 Base-Backbone interact. energy: -0.717 local terms energy: -387.009597 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -81.609 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -105.517 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1195.330825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.330825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.112550 (E_RNA) where: Base-Base interactions energy: -825.236 where: short stacking energy: -362.741 Base-Backbone interact. energy: -1.940 local terms energy: -376.935785 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -83.730 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -108.004 Dist. restrs. and SS energy: 8.782 (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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1163.472476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.472476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.089959 (E_RNA) where: Base-Base interactions energy: -818.388 where: short stacking energy: -351.531 Base-Backbone interact. energy: -0.223 local terms energy: -345.479281 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -93.085 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1136.581782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.015353 (E_RNA) where: Base-Base interactions energy: -797.889 where: short stacking energy: -333.342 Base-Backbone interact. energy: 1.463 local terms energy: -340.589142 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -80.039 flat angles C4'-P-C4' energy: -78.830 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -84.652 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1009.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.262825 (E_RNA) where: Base-Base interactions energy: -708.819 where: short stacking energy: -306.363 Base-Backbone interact. energy: -0.154 local terms energy: -301.290286 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -85.675 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -995.905607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.905607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.139298 (E_RNA) where: Base-Base interactions energy: -700.854 where: short stacking energy: -303.300 Base-Backbone interact. energy: -1.838 local terms energy: -294.447860 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -79.588 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -974.316221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.316221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.732407 (E_RNA) where: Base-Base interactions energy: -679.150 where: short stacking energy: -281.002 Base-Backbone interact. energy: -1.547 local terms energy: -294.036161 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -71.308 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1318.364383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.871875 (E_RNA) where: Base-Base interactions energy: -906.191 where: short stacking energy: -404.213 Base-Backbone interact. energy: -2.505 local terms energy: -410.175982 where: bonds (distance) C4'-P energy: -84.175 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -118.276 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1300.253565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.253565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.674003 (E_RNA) where: Base-Base interactions energy: -882.349 where: short stacking energy: -408.677 Base-Backbone interact. energy: -0.580 local terms energy: -422.745050 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -85.161 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -121.889 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1265.457228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.457228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.870333 (E_RNA) where: Base-Base interactions energy: -867.877 where: short stacking energy: -369.156 Base-Backbone interact. energy: -0.920 local terms energy: -397.073511 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -72.717 flat angles C4'-P-C4' energy: -78.914 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -106.450 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1241.675886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.675886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.434310 (E_RNA) where: Base-Base interactions energy: -851.866 where: short stacking energy: -380.438 Base-Backbone interact. energy: -0.441 local terms energy: -396.127537 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -84.504 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -116.598 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1185.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.444089 (E_RNA) where: Base-Base interactions energy: -800.846 where: short stacking energy: -352.057 Base-Backbone interact. energy: -1.670 local terms energy: -383.928016 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -86.732 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -107.415 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1163.217567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.217567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.520612 (E_RNA) where: Base-Base interactions energy: -804.614 where: short stacking energy: -334.023 Base-Backbone interact. energy: 0.985 local terms energy: -360.890955 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -95.007 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1133.240004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.240004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.889029 (E_RNA) where: Base-Base interactions energy: -796.722 where: short stacking energy: -339.866 Base-Backbone interact. energy: 0.879 local terms energy: -338.046548 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -85.332 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -88.266 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1033.450231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.450231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.289728 (E_RNA) where: Base-Base interactions energy: -724.642 where: short stacking energy: -304.920 Base-Backbone interact. energy: 1.645 local terms energy: -311.293185 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -72.523 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -996.438388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.438388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.325514 (E_RNA) where: Base-Base interactions energy: -672.851 where: short stacking energy: -281.074 Base-Backbone interact. energy: -0.705 local terms energy: -323.769584 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -77.426 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -972.921475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.921475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.602722 (E_RNA) where: Base-Base interactions energy: -669.844 where: short stacking energy: -284.935 Base-Backbone interact. energy: -0.492 local terms energy: -303.265994 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -67.751 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1336.414433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.658522 (E_RNA) where: Base-Base interactions energy: -911.336 where: short stacking energy: -418.114 Base-Backbone interact. energy: -1.715 local terms energy: -423.607591 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -72.582 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -121.286 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1288.511722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.913352 (E_RNA) where: Base-Base interactions energy: -888.332 where: short stacking energy: -404.392 Base-Backbone interact. energy: 0.048 local terms energy: -404.628887 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -78.574 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -117.329 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1301.994339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.994339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.241857 (E_RNA) where: Base-Base interactions energy: -877.438 where: short stacking energy: -400.092 Base-Backbone interact. energy: 2.241 local terms energy: -427.044915 where: bonds (distance) C4'-P energy: -81.069 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -88.681 flat angles P-C4'-P energy: -61.723 tors. eta vs tors. theta energy: -119.925 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1235.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.321656 (E_RNA) where: Base-Base interactions energy: -854.837 where: short stacking energy: -367.610 Base-Backbone interact. energy: -1.815 local terms energy: -387.669610 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -120.354 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1185.530066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.530066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.100420 (E_RNA) where: Base-Base interactions energy: -819.352 where: short stacking energy: -358.716 Base-Backbone interact. energy: -0.142 local terms energy: -366.607167 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -109.729 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: 36 Temperature: 1.150000 Total energy: -1168.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.851060 (E_RNA) where: Base-Base interactions energy: -802.573 where: short stacking energy: -337.518 Base-Backbone interact. energy: -0.391 local terms energy: -365.886955 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -77.933 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -99.969 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1128.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.621929 (E_RNA) where: Base-Base interactions energy: -758.735 where: short stacking energy: -339.350 Base-Backbone interact. energy: -0.414 local terms energy: -370.473334 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -105.942 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1015.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.707622 (E_RNA) where: Base-Base interactions energy: -706.624 where: short stacking energy: -289.369 Base-Backbone interact. energy: 0.921 local terms energy: -310.004918 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -72.560 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -990.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.256504 (E_RNA) where: Base-Base interactions energy: -676.237 where: short stacking energy: -271.134 Base-Backbone interact. energy: -1.854 local terms energy: -313.165850 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -63.191 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -944.139208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.878104 (E_RNA) where: Base-Base interactions energy: -640.909 where: short stacking energy: -249.475 Base-Backbone interact. energy: 1.560 local terms energy: -305.528550 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -65.330 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: 37 Temperature: 0.900000 Total energy: -1298.809041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.809041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.097160 (E_RNA) where: Base-Base interactions energy: -888.765 where: short stacking energy: -397.978 Base-Backbone interact. energy: -0.322 local terms energy: -410.010423 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -93.891 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -116.299 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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1302.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.875578 (E_RNA) where: Base-Base interactions energy: -899.327 where: short stacking energy: -402.214 Base-Backbone interact. energy: -2.034 local terms energy: -401.515119 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -114.354 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1240.153449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.153449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.104268 (E_RNA) where: Base-Base interactions energy: -858.487 where: short stacking energy: -397.388 Base-Backbone interact. energy: -0.960 local terms energy: -385.657729 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -109.091 Dist. restrs. and SS energy: 4.951 (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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1234.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.729730 (E_RNA) where: Base-Base interactions energy: -847.351 where: short stacking energy: -371.723 Base-Backbone interact. energy: 0.069 local terms energy: -388.447657 where: bonds (distance) C4'-P energy: -67.919 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -112.482 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: 37 Temperature: 1.100000 Total energy: -1198.306923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.306923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.890603 (E_RNA) where: Base-Base interactions energy: -837.572 where: short stacking energy: -378.250 Base-Backbone interact. energy: -0.737 local terms energy: -365.582051 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -121.529 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1132.696612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.696612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.588267 (E_RNA) where: Base-Base interactions energy: -794.713 where: short stacking energy: -324.793 Base-Backbone interact. energy: -0.879 local terms energy: -337.996531 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -87.408 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1111.251560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.251560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.239768 (E_RNA) where: Base-Base interactions energy: -771.086 where: short stacking energy: -330.348 Base-Backbone interact. energy: 0.857 local terms energy: -342.010126 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -88.238 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1042.416174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.416174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.094798 (E_RNA) where: Base-Base interactions energy: -710.161 where: short stacking energy: -291.304 Base-Backbone interact. energy: -0.726 local terms energy: -332.208366 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -79.247 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -77.210 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -997.100635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.100635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.854088 (E_RNA) where: Base-Base interactions energy: -696.120 where: short stacking energy: -270.051 Base-Backbone interact. energy: -1.744 local terms energy: -300.989571 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -960.912735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.912735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.616584 (E_RNA) where: Base-Base interactions energy: -655.541 where: short stacking energy: -271.714 Base-Backbone interact. energy: 0.463 local terms energy: -306.538252 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -72.910 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1311.238766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.652976 (E_RNA) where: Base-Base interactions energy: -896.003 where: short stacking energy: -406.477 Base-Backbone interact. energy: -2.118 local terms energy: -413.531238 where: bonds (distance) C4'-P energy: -73.594 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -116.212 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1306.569900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.569900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.877139 (E_RNA) where: Base-Base interactions energy: -902.939 where: short stacking energy: -408.486 Base-Backbone interact. energy: 0.593 local terms energy: -404.531279 where: bonds (distance) C4'-P energy: -75.056 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -118.242 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1247.580155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.580155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.339510 (E_RNA) where: Base-Base interactions energy: -853.356 where: short stacking energy: -363.205 Base-Backbone interact. energy: -0.669 local terms energy: -394.313814 where: bonds (distance) C4'-P energy: -74.704 bonds (distance) P-C4' energy: -78.074 flat angles C4'-P-C4' energy: -84.562 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -98.454 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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1216.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.032256 (E_RNA) where: Base-Base interactions energy: -869.888 where: short stacking energy: -355.234 Base-Backbone interact. energy: 0.627 local terms energy: -351.770483 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -79.782 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -91.179 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1190.765544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.253365 (E_RNA) where: Base-Base interactions energy: -809.707 where: short stacking energy: -345.810 Base-Backbone interact. energy: 0.609 local terms energy: -388.155167 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -106.260 Dist. restrs. and SS energy: 6.488 (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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1114.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.562524 (E_RNA) where: Base-Base interactions energy: -766.258 where: short stacking energy: -315.566 Base-Backbone interact. energy: -0.972 local terms energy: -348.332970 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -85.658 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1057.399784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.399784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.076997 (E_RNA) where: Base-Base interactions energy: -737.581 where: short stacking energy: -312.756 Base-Backbone interact. energy: -1.879 local terms energy: -318.617196 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -80.009 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1039.238908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.238908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.416553 (E_RNA) where: Base-Base interactions energy: -711.391 where: short stacking energy: -312.158 Base-Backbone interact. energy: 0.065 local terms energy: -329.091106 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -81.055 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -997.217392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.217392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.983657 (E_RNA) where: Base-Base interactions energy: -701.243 where: short stacking energy: -291.658 Base-Backbone interact. energy: -0.534 local terms energy: -296.206987 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -82.112 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -933.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.756388 (E_RNA) where: Base-Base interactions energy: -644.153 where: short stacking energy: -267.368 Base-Backbone interact. energy: 0.337 local terms energy: -290.940026 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -57.548 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1334.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.350385 (E_RNA) where: Base-Base interactions energy: -921.135 where: short stacking energy: -420.607 Base-Backbone interact. energy: 0.000 local terms energy: -413.216168 where: bonds (distance) C4'-P energy: -76.175 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -124.102 Dist. restrs. and SS energy: 0.130 (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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1297.764064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.764064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.915317 (E_RNA) where: Base-Base interactions energy: -882.722 where: short stacking energy: -388.988 Base-Backbone interact. energy: -2.797 local terms energy: -413.396934 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -114.392 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1283.971465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.971465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.292691 (E_RNA) where: Base-Base interactions energy: -887.131 where: short stacking energy: -398.462 Base-Backbone interact. energy: 0.253 local terms energy: -397.415139 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -87.871 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -116.954 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1218.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.730558 (E_RNA) where: Base-Base interactions energy: -821.241 where: short stacking energy: -361.425 Base-Backbone interact. energy: -1.491 local terms energy: -396.999008 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -86.668 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -113.011 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1180.362785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.362785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.380708 (E_RNA) where: Base-Base interactions energy: -825.587 where: short stacking energy: -359.117 Base-Backbone interact. energy: 1.983 local terms energy: -363.776544 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -78.743 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1147.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.553185 (E_RNA) where: Base-Base interactions energy: -787.859 where: short stacking energy: -338.777 Base-Backbone interact. energy: -0.926 local terms energy: -359.767855 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -66.754 tors. eta vs tors. theta energy: -91.056 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1103.399619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.399619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.645947 (E_RNA) where: Base-Base interactions energy: -747.030 where: short stacking energy: -301.564 Base-Backbone interact. energy: -0.904 local terms energy: -355.711312 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -73.937 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -77.060 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1041.681846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.681846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.178097 (E_RNA) where: Base-Base interactions energy: -719.827 where: short stacking energy: -293.408 Base-Backbone interact. energy: -2.138 local terms energy: -320.212908 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -69.527 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1017.266289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.266289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.962555 (E_RNA) where: Base-Base interactions energy: -691.596 where: short stacking energy: -298.258 Base-Backbone interact. energy: -0.307 local terms energy: -326.059616 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -77.374 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -930.082030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.082030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.756219 (E_RNA) where: Base-Base interactions energy: -639.933 where: short stacking energy: -253.589 Base-Backbone interact. energy: 0.664 local terms energy: -291.487406 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -67.344 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -53.009 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1342.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.372211 (E_RNA) where: Base-Base interactions energy: -910.533 where: short stacking energy: -420.488 Base-Backbone interact. energy: -0.123 local terms energy: -432.715845 where: bonds (distance) C4'-P energy: -76.768 bonds (distance) P-C4' energy: -85.124 flat angles C4'-P-C4' energy: -84.397 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -126.236 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: 40 Temperature: 0.950000 Total energy: -1273.181877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.181877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.645882 (E_RNA) where: Base-Base interactions energy: -879.096 where: short stacking energy: -379.721 Base-Backbone interact. energy: 0.242 local terms energy: -394.791614 where: bonds (distance) C4'-P energy: -75.137 bonds (distance) P-C4' energy: -79.567 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -98.901 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1292.221740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.221740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.000794 (E_RNA) where: Base-Base interactions energy: -875.806 where: short stacking energy: -385.894 Base-Backbone interact. energy: 0.624 local terms energy: -417.818550 where: bonds (distance) C4'-P energy: -78.485 bonds (distance) P-C4' energy: -78.172 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -64.618 tors. eta vs tors. theta energy: -116.464 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1248.808692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.808692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.378576 (E_RNA) where: Base-Base interactions energy: -861.176 where: short stacking energy: -384.542 Base-Backbone interact. energy: -0.572 local terms energy: -388.630814 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -119.574 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1188.819034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.819034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.724598 (E_RNA) where: Base-Base interactions energy: -810.598 where: short stacking energy: -375.142 Base-Backbone interact. energy: -0.378 local terms energy: -386.748646 where: bonds (distance) C4'-P energy: -73.847 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -108.449 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1140.588907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.588907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.341665 (E_RNA) where: Base-Base interactions energy: -799.829 where: short stacking energy: -345.289 Base-Backbone interact. energy: -0.816 local terms energy: -340.696806 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -60.549 tors. eta vs tors. theta energy: -88.817 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: 40 Temperature: 1.200000 Total energy: -1107.359486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.359486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.851312 (E_RNA) where: Base-Base interactions energy: -780.336 where: short stacking energy: -321.358 Base-Backbone interact. energy: 1.977 local terms energy: -330.492788 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -85.977 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1038.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.096629 (E_RNA) where: Base-Base interactions energy: -718.115 where: short stacking energy: -287.286 Base-Backbone interact. energy: -0.272 local terms energy: -320.709796 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -79.973 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1063.213228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.213228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.131813 (E_RNA) where: Base-Base interactions energy: -719.249 where: short stacking energy: -296.057 Base-Backbone interact. energy: -0.979 local terms energy: -344.903717 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -931.572972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.572972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.609796 (E_RNA) where: Base-Base interactions energy: -630.883 where: short stacking energy: -250.735 Base-Backbone interact. energy: -1.271 local terms energy: -302.455374 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1338.525106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.525106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.637529 (E_RNA) where: Base-Base interactions energy: -900.331 where: short stacking energy: -417.522 Base-Backbone interact. energy: -0.834 local terms energy: -437.473200 where: bonds (distance) C4'-P energy: -83.740 bonds (distance) P-C4' energy: -72.784 flat angles C4'-P-C4' energy: -94.812 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -127.069 Dist. restrs. and SS energy: 0.112 (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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1329.726740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.726740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.711665 (E_RNA) where: Base-Base interactions energy: -901.902 where: short stacking energy: -414.786 Base-Backbone interact. energy: -1.136 local terms energy: -428.673465 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -76.361 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -120.614 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1262.413045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.413045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.871356 (E_RNA) where: Base-Base interactions energy: -855.433 where: short stacking energy: -372.273 Base-Backbone interact. energy: -1.210 local terms energy: -406.228603 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -92.330 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -106.798 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1258.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.829379 (E_RNA) where: Base-Base interactions energy: -858.650 where: short stacking energy: -384.954 Base-Backbone interact. energy: -1.020 local terms energy: -399.159694 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -71.997 flat angles C4'-P-C4' energy: -89.403 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -116.267 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1181.858019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.858019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.978770 (E_RNA) where: Base-Base interactions energy: -804.763 where: short stacking energy: -348.713 Base-Backbone interact. energy: -2.198 local terms energy: -383.017571 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -70.363 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -106.590 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1158.086651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.086651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.997653 (E_RNA) where: Base-Base interactions energy: -810.561 where: short stacking energy: -337.714 Base-Backbone interact. energy: 0.691 local terms energy: -349.127956 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -89.571 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1116.946853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.946853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.438970 (E_RNA) where: Base-Base interactions energy: -785.978 where: short stacking energy: -330.284 Base-Backbone interact. energy: -0.625 local terms energy: -330.835489 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -90.799 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1060.557104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.557104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.049475 (E_RNA) where: Base-Base interactions energy: -742.056 where: short stacking energy: -293.839 Base-Backbone interact. energy: -1.196 local terms energy: -317.797989 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -78.376 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -972.013884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.013884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.888522 (E_RNA) where: Base-Base interactions energy: -671.102 where: short stacking energy: -282.970 Base-Backbone interact. energy: -1.439 local terms energy: -300.346746 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -73.444 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -928.127478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.127478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.313520 (E_RNA) where: Base-Base interactions energy: -638.002 where: short stacking energy: -258.060 Base-Backbone interact. energy: -0.782 local terms energy: -289.529425 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -63.807 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1355.329709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.329709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.598994 (E_RNA) where: Base-Base interactions energy: -948.744 where: short stacking energy: -439.536 Base-Backbone interact. energy: -0.218 local terms energy: -407.636941 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -79.187 flat angles C4'-P-C4' energy: -86.678 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -123.286 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1305.612695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.612695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.033112 (E_RNA) where: Base-Base interactions energy: -895.427 where: short stacking energy: -410.239 Base-Backbone interact. energy: -1.789 local terms energy: -408.816988 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -124.044 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1274.242626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.242626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.453465 (E_RNA) where: Base-Base interactions energy: -857.173 where: short stacking energy: -385.871 Base-Backbone interact. energy: 2.787 local terms energy: -421.067557 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -79.306 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -121.534 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1267.847433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.847433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.092245 (E_RNA) where: Base-Base interactions energy: -856.443 where: short stacking energy: -372.379 Base-Backbone interact. energy: -0.422 local terms energy: -411.227523 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -95.271 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -115.534 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1215.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.114147 (E_RNA) where: Base-Base interactions energy: -834.180 where: short stacking energy: -383.798 Base-Backbone interact. energy: -0.958 local terms energy: -380.976671 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -109.277 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1156.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.887947 (E_RNA) where: Base-Base interactions energy: -809.615 where: short stacking energy: -346.185 Base-Backbone interact. energy: -1.415 local terms energy: -353.858068 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -98.050 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1113.992830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.992830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.540158 (E_RNA) where: Base-Base interactions energy: -784.975 where: short stacking energy: -329.162 Base-Backbone interact. energy: 0.482 local terms energy: -330.047171 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -86.362 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: 42 Temperature: 1.250000 Total energy: -1100.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.732376 (E_RNA) where: Base-Base interactions energy: -764.550 where: short stacking energy: -322.458 Base-Backbone interact. energy: -0.988 local terms energy: -335.193835 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -89.280 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1005.488851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.488851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.885161 (E_RNA) where: Base-Base interactions energy: -709.501 where: short stacking energy: -299.645 Base-Backbone interact. energy: 2.515 local terms energy: -298.899746 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -75.737 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -915.341189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.341189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.748374 (E_RNA) where: Base-Base interactions energy: -645.284 where: short stacking energy: -273.174 Base-Backbone interact. energy: -1.870 local terms energy: -269.593836 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -70.192 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1366.069301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.069301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.073755 (E_RNA) where: Base-Base interactions energy: -928.142 where: short stacking energy: -408.003 Base-Backbone interact. energy: -1.398 local terms energy: -437.533902 where: bonds (distance) C4'-P energy: -89.333 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -123.917 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1299.255479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.255479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.306494 (E_RNA) where: Base-Base interactions energy: -886.346 where: short stacking energy: -395.475 Base-Backbone interact. energy: -0.289 local terms energy: -412.671565 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -90.087 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -120.474 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1309.859181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.859181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.367061 (E_RNA) where: Base-Base interactions energy: -906.442 where: short stacking energy: -418.958 Base-Backbone interact. energy: -1.027 local terms energy: -402.897977 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -83.709 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -128.706 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1205.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.687315 (E_RNA) where: Base-Base interactions energy: -837.453 where: short stacking energy: -359.286 Base-Backbone interact. energy: -0.807 local terms energy: -367.427412 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -97.795 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1242.372904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.372904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.796149 (E_RNA) where: Base-Base interactions energy: -852.595 where: short stacking energy: -374.143 Base-Backbone interact. energy: -0.799 local terms energy: -390.402692 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1168.197041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.197041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.709382 (E_RNA) where: Base-Base interactions energy: -799.149 where: short stacking energy: -351.822 Base-Backbone interact. energy: 0.537 local terms energy: -378.097330 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -79.823 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -102.826 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1117.014857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.014857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.232512 (E_RNA) where: Base-Base interactions energy: -784.697 where: short stacking energy: -315.429 Base-Backbone interact. energy: 3.173 local terms energy: -336.707814 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -83.111 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -83.722 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1052.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.781154 (E_RNA) where: Base-Base interactions energy: -742.884 where: short stacking energy: -300.882 Base-Backbone interact. energy: 0.379 local terms energy: -310.276356 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -73.971 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -984.942774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.942774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.483387 (E_RNA) where: Base-Base interactions energy: -686.697 where: short stacking energy: -285.292 Base-Backbone interact. energy: 1.514 local terms energy: -300.300229 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -72.188 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -937.773035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.773035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.509054 (E_RNA) where: Base-Base interactions energy: -651.257 where: short stacking energy: -277.193 Base-Backbone interact. energy: -1.874 local terms energy: -285.378106 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -66.399 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: 44 Temperature: 0.900000 Total energy: -1363.044662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.044662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.365972 (E_RNA) where: Base-Base interactions energy: -933.442 where: short stacking energy: -428.537 Base-Backbone interact. energy: 0.524 local terms energy: -431.448313 where: bonds (distance) C4'-P energy: -75.479 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -129.488 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1308.008695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.008695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.341827 (E_RNA) where: Base-Base interactions energy: -890.533 where: short stacking energy: -428.429 Base-Backbone interact. energy: -0.789 local terms energy: -417.020281 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -126.908 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1301.190946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.190946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.618847 (E_RNA) where: Base-Base interactions energy: -890.521 where: short stacking energy: -407.502 Base-Backbone interact. energy: -0.775 local terms energy: -410.323053 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -127.678 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1205.344100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.344100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.952862 (E_RNA) where: Base-Base interactions energy: -836.058 where: short stacking energy: -357.202 Base-Backbone interact. energy: 1.360 local terms energy: -371.255164 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -68.617 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -101.037 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1193.020922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.020922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.638293 (E_RNA) where: Base-Base interactions energy: -827.584 where: short stacking energy: -343.687 Base-Backbone interact. energy: 3.317 local terms energy: -369.370696 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -101.713 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1150.035593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.035593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.020437 (E_RNA) where: Base-Base interactions energy: -774.923 where: short stacking energy: -350.766 Base-Backbone interact. energy: -1.563 local terms energy: -377.535205 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -104.027 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1111.997554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.997554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.906405 (E_RNA) where: Base-Base interactions energy: -777.324 where: short stacking energy: -320.594 Base-Backbone interact. energy: -3.136 local terms energy: -332.446015 where: bonds (distance) C4'-P energy: -76.140 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -81.516 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1088.749722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.749722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.552110 (E_RNA) where: Base-Base interactions energy: -731.453 where: short stacking energy: -320.515 Base-Backbone interact. energy: -0.661 local terms energy: -357.438363 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -84.798 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -91.985 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -986.897695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.897695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.525970 (E_RNA) where: Base-Base interactions energy: -674.164 where: short stacking energy: -276.643 Base-Backbone interact. energy: -0.181 local terms energy: -313.180073 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -70.945 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -65.308 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -940.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.291783 (E_RNA) where: Base-Base interactions energy: -658.245 where: short stacking energy: -270.897 Base-Backbone interact. energy: 5.804 local terms energy: -288.850653 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -71.490 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1377.420680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.420680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.626411 (E_RNA) where: Base-Base interactions energy: -936.213 where: short stacking energy: -429.762 Base-Backbone interact. energy: -0.265 local terms energy: -442.149035 where: bonds (distance) C4'-P energy: -84.084 bonds (distance) P-C4' energy: -81.486 flat angles C4'-P-C4' energy: -92.104 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -128.318 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1313.172422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.172422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.821504 (E_RNA) where: Base-Base interactions energy: -897.391 where: short stacking energy: -415.236 Base-Backbone interact. energy: -0.103 local terms energy: -416.327856 where: bonds (distance) C4'-P energy: -73.563 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -59.804 tors. eta vs tors. theta energy: -124.687 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1291.309489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.309489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.933272 (E_RNA) where: Base-Base interactions energy: -880.512 where: short stacking energy: -388.563 Base-Backbone interact. energy: 0.291 local terms energy: -411.712620 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -84.281 flat angles P-C4'-P energy: -57.641 tors. eta vs tors. theta energy: -115.806 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1213.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.299635 (E_RNA) where: Base-Base interactions energy: -820.762 where: short stacking energy: -334.546 Base-Backbone interact. energy: -0.358 local terms energy: -393.179519 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -74.924 flat angles C4'-P-C4' energy: -87.093 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -100.761 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1191.882343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.882343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.587061 (E_RNA) where: Base-Base interactions energy: -816.465 where: short stacking energy: -356.057 Base-Backbone interact. energy: -0.467 local terms energy: -375.655300 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -93.692 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1144.271941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.271941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.537164 (E_RNA) where: Base-Base interactions energy: -793.468 where: short stacking energy: -357.445 Base-Backbone interact. energy: 0.988 local terms energy: -353.057154 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -100.057 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1114.846096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.846096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.508427 (E_RNA) where: Base-Base interactions energy: -770.642 where: short stacking energy: -328.895 Base-Backbone interact. energy: -1.065 local terms energy: -348.801520 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -95.986 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1021.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.026130 (E_RNA) where: Base-Base interactions energy: -709.682 where: short stacking energy: -324.861 Base-Backbone interact. energy: 0.329 local terms energy: -313.673872 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -81.864 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1006.048485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.048485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.774809 (E_RNA) where: Base-Base interactions energy: -691.733 where: short stacking energy: -288.772 Base-Backbone interact. energy: -1.660 local terms energy: -313.381585 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -71.445 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -959.324144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.324144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.943950 (E_RNA) where: Base-Base interactions energy: -677.101 where: short stacking energy: -272.267 Base-Backbone interact. energy: 0.193 local terms energy: -283.035310 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -68.060 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1380.404966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.404966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.630051 (E_RNA) where: Base-Base interactions energy: -939.184 where: short stacking energy: -440.709 Base-Backbone interact. energy: -1.691 local terms energy: -440.755333 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -89.926 flat angles P-C4'-P energy: -64.238 tors. eta vs tors. theta energy: -128.759 Dist. restrs. and SS energy: 1.225 (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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1314.841320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.841320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.561721 (E_RNA) where: Base-Base interactions energy: -884.974 where: short stacking energy: -412.105 Base-Backbone interact. energy: -0.480 local terms energy: -430.107547 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -124.549 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1258.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.748251 (E_RNA) where: Base-Base interactions energy: -870.214 where: short stacking energy: -377.733 Base-Backbone interact. energy: 0.508 local terms energy: -389.042432 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -82.509 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -109.021 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1220.826091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.826091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.290404 (E_RNA) where: Base-Base interactions energy: -844.098 where: short stacking energy: -385.172 Base-Backbone interact. energy: -0.790 local terms energy: -376.401944 where: bonds (distance) C4'-P energy: -82.598 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -106.912 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1212.562521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.562521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.337212 (E_RNA) where: Base-Base interactions energy: -858.314 where: short stacking energy: -380.708 Base-Backbone interact. energy: -1.117 local terms energy: -353.905776 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -101.524 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1188.989688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.989688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.124557 (E_RNA) where: Base-Base interactions energy: -811.019 where: short stacking energy: -337.900 Base-Backbone interact. energy: 1.365 local terms energy: -380.470392 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -97.632 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1102.130727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.130727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.992246 (E_RNA) where: Base-Base interactions energy: -763.216 where: short stacking energy: -329.806 Base-Backbone interact. energy: -0.223 local terms energy: -345.553125 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -54.887 tors. eta vs tors. theta energy: -97.809 Dist. restrs. and SS energy: 6.862 (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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1026.644215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.644215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.133880 (E_RNA) where: Base-Base interactions energy: -693.510 where: short stacking energy: -291.781 Base-Backbone interact. energy: -2.284 local terms energy: -331.339349 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -76.312 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1013.439603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.439603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.277910 (E_RNA) where: Base-Base interactions energy: -687.731 where: short stacking energy: -267.581 Base-Backbone interact. energy: -0.488 local terms energy: -326.058908 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -73.718 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -932.624100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.624100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.048785 (E_RNA) where: Base-Base interactions energy: -630.705 where: short stacking energy: -264.954 Base-Backbone interact. energy: -0.221 local terms energy: -303.122573 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -60.806 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1375.767299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.767299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.929856 (E_RNA) where: Base-Base interactions energy: -943.495 where: short stacking energy: -420.400 Base-Backbone interact. energy: -0.371 local terms energy: -433.063889 where: bonds (distance) C4'-P energy: -71.827 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -91.739 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -125.763 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1290.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.446443 (E_RNA) where: Base-Base interactions energy: -874.612 where: short stacking energy: -385.028 Base-Backbone interact. energy: -1.267 local terms energy: -414.568025 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -107.935 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1267.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.651169 (E_RNA) where: Base-Base interactions energy: -872.577 where: short stacking energy: -396.578 Base-Backbone interact. energy: 0.490 local terms energy: -395.564411 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -116.387 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1278.627788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.627788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.261926 (E_RNA) where: Base-Base interactions energy: -869.226 where: short stacking energy: -378.011 Base-Backbone interact. energy: -1.376 local terms energy: -408.660314 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -62.069 tors. eta vs tors. theta energy: -111.005 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1216.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.635293 (E_RNA) where: Base-Base interactions energy: -845.222 where: short stacking energy: -376.754 Base-Backbone interact. energy: 0.526 local terms energy: -372.939878 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -109.732 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1153.938630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.938630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.629485 (E_RNA) where: Base-Base interactions energy: -791.369 where: short stacking energy: -338.147 Base-Backbone interact. energy: 0.158 local terms energy: -363.419330 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -96.894 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1088.258267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.258267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.233096 (E_RNA) where: Base-Base interactions energy: -751.413 where: short stacking energy: -314.942 Base-Backbone interact. energy: -1.010 local terms energy: -344.810602 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: 8.975 (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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1045.064485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.064485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.228667 (E_RNA) where: Base-Base interactions energy: -744.919 where: short stacking energy: -331.869 Base-Backbone interact. energy: -0.262 local terms energy: -301.047631 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -85.497 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -976.330405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.330405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.342142 (E_RNA) where: Base-Base interactions energy: -675.109 where: short stacking energy: -278.809 Base-Backbone interact. energy: -0.649 local terms energy: -306.584854 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -957.371849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.371849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.017866 (E_RNA) where: Base-Base interactions energy: -648.009 where: short stacking energy: -272.733 Base-Backbone interact. energy: 2.709 local terms energy: -312.717630 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -63.550 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1368.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.275090 (E_RNA) where: Base-Base interactions energy: -943.906 where: short stacking energy: -426.160 Base-Backbone interact. energy: -1.216 local terms energy: -424.153331 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -122.688 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1302.473607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.473607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.621548 (E_RNA) where: Base-Base interactions energy: -882.252 where: short stacking energy: -394.596 Base-Backbone interact. energy: -0.401 local terms energy: -419.968331 where: bonds (distance) C4'-P energy: -74.085 bonds (distance) P-C4' energy: -81.670 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -117.302 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1294.446000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.446000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.615854 (E_RNA) where: Base-Base interactions energy: -886.156 where: short stacking energy: -371.378 Base-Backbone interact. energy: -1.872 local terms energy: -406.587557 where: bonds (distance) C4'-P energy: -82.312 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -112.828 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1274.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.394590 (E_RNA) where: Base-Base interactions energy: -856.655 where: short stacking energy: -391.090 Base-Backbone interact. energy: -0.755 local terms energy: -417.984978 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -75.943 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -128.225 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1200.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.234180 (E_RNA) where: Base-Base interactions energy: -847.203 where: short stacking energy: -361.609 Base-Backbone interact. energy: -1.027 local terms energy: -353.003540 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -80.705 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -102.516 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1149.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.713569 (E_RNA) where: Base-Base interactions energy: -773.269 where: short stacking energy: -348.720 Base-Backbone interact. energy: 1.427 local terms energy: -378.872256 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -65.004 tors. eta vs tors. theta energy: -108.154 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1094.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.439218 (E_RNA) where: Base-Base interactions energy: -742.935 where: short stacking energy: -313.158 Base-Backbone interact. energy: -0.702 local terms energy: -356.802101 where: bonds (distance) C4'-P energy: -71.553 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -64.813 tors. eta vs tors. theta energy: -89.629 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1016.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.979632 (E_RNA) where: Base-Base interactions energy: -704.144 where: short stacking energy: -295.794 Base-Backbone interact. energy: -0.774 local terms energy: -312.061055 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -74.973 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -970.984362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.984362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.355986 (E_RNA) where: Base-Base interactions energy: -669.918 where: short stacking energy: -259.902 Base-Backbone interact. energy: 6.557 local terms energy: -307.995347 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -71.780 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1001.529370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.529370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.419077 (E_RNA) where: Base-Base interactions energy: -709.185 where: short stacking energy: -292.821 Base-Backbone interact. energy: -0.799 local terms energy: -292.435565 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -81.224 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1357.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.152616 (E_RNA) where: Base-Base interactions energy: -930.123 where: short stacking energy: -410.784 Base-Backbone interact. energy: 2.735 local terms energy: -430.764216 where: bonds (distance) C4'-P energy: -81.538 bonds (distance) P-C4' energy: -77.727 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -61.927 tors. eta vs tors. theta energy: -126.204 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1292.375480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.907884 (E_RNA) where: Base-Base interactions energy: -878.470 where: short stacking energy: -400.098 Base-Backbone interact. energy: -0.686 local terms energy: -413.751600 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -93.006 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -118.586 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1311.590359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.590359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.859979 (E_RNA) where: Base-Base interactions energy: -900.404 where: short stacking energy: -400.016 Base-Backbone interact. energy: -3.513 local terms energy: -407.943632 where: bonds (distance) C4'-P energy: -76.364 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -83.809 flat angles P-C4'-P energy: -63.621 tors. eta vs tors. theta energy: -117.707 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1236.527272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.527272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.692241 (E_RNA) where: Base-Base interactions energy: -868.883 where: short stacking energy: -371.013 Base-Backbone interact. energy: -1.701 local terms energy: -366.108542 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -98.394 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1183.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.102955 (E_RNA) where: Base-Base interactions energy: -820.427 where: short stacking energy: -354.418 Base-Backbone interact. energy: -0.610 local terms energy: -364.065236 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -108.678 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1165.830758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.830758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.996844 (E_RNA) where: Base-Base interactions energy: -820.101 where: short stacking energy: -374.856 Base-Backbone interact. energy: -0.839 local terms energy: -346.056291 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -110.098 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1083.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.185325 (E_RNA) where: Base-Base interactions energy: -752.006 where: short stacking energy: -314.300 Base-Backbone interact. energy: -1.966 local terms energy: -336.214018 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1013.226602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.226602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.425046 (E_RNA) where: Base-Base interactions energy: -682.107 where: short stacking energy: -268.221 Base-Backbone interact. energy: 1.435 local terms energy: -333.753210 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -84.565 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -71.090 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -951.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.569918 (E_RNA) where: Base-Base interactions energy: -653.094 where: short stacking energy: -267.209 Base-Backbone interact. energy: -0.646 local terms energy: -298.829795 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -54.767 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -926.962278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.962278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.937255 (E_RNA) where: Base-Base interactions energy: -660.312 where: short stacking energy: -263.289 Base-Backbone interact. energy: -1.381 local terms energy: -266.244301 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -50.489 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1372.655420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.655420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.829011 (E_RNA) where: Base-Base interactions energy: -944.857 where: short stacking energy: -426.931 Base-Backbone interact. energy: -0.479 local terms energy: -427.493392 where: bonds (distance) C4'-P energy: -76.845 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -91.018 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -129.938 Dist. restrs. and SS energy: 0.174 (S_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: 50 Temperature: 0.950000 Total energy: -1304.506941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.506941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.739299 (E_RNA) where: Base-Base interactions energy: -880.807 where: short stacking energy: -391.753 Base-Backbone interact. energy: -1.537 local terms energy: -422.395253 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -90.147 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -119.722 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1313.854550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.854550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.017414 (E_RNA) where: Base-Base interactions energy: -898.683 where: short stacking energy: -401.744 Base-Backbone interact. energy: -2.819 local terms energy: -412.515416 where: bonds (distance) C4'-P energy: -83.571 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -112.996 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1283.455645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.455645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.030208 (E_RNA) where: Base-Base interactions energy: -889.277 where: short stacking energy: -404.254 Base-Backbone interact. energy: -0.570 local terms energy: -394.183217 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -60.636 tors. eta vs tors. theta energy: -120.656 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1199.937422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.937422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.358852 (E_RNA) where: Base-Base interactions energy: -816.830 where: short stacking energy: -358.275 Base-Backbone interact. energy: -0.514 local terms energy: -383.015281 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -105.897 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1154.907827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.907827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.592162 (E_RNA) where: Base-Base interactions energy: -786.998 where: short stacking energy: -349.660 Base-Backbone interact. energy: -0.789 local terms energy: -367.804900 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -108.374 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1090.296992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.296992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.515002 (E_RNA) where: Base-Base interactions energy: -749.496 where: short stacking energy: -340.147 Base-Backbone interact. energy: -1.125 local terms energy: -346.894054 where: bonds (distance) C4'-P energy: -65.281 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1014.290200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.290200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.304942 (E_RNA) where: Base-Base interactions energy: -698.587 where: short stacking energy: -289.250 Base-Backbone interact. energy: -1.901 local terms energy: -314.816899 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -81.409 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -961.148716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.148716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.948956 (E_RNA) where: Base-Base interactions energy: -673.607 where: short stacking energy: -286.394 Base-Backbone interact. energy: -0.530 local terms energy: -287.812269 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -62.265 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -940.340415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.340415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.365588 (E_RNA) where: Base-Base interactions energy: -654.706 where: short stacking energy: -278.386 Base-Backbone interact. energy: 1.191 local terms energy: -287.850759 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -68.509 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -67.615 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1365.672280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.672280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.087340 (E_RNA) where: Base-Base interactions energy: -944.051 where: short stacking energy: -423.055 Base-Backbone interact. energy: -0.448 local terms energy: -421.588771 where: bonds (distance) C4'-P energy: -74.268 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -84.723 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -129.673 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1304.478756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.478756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.301998 (E_RNA) where: Base-Base interactions energy: -879.496 where: short stacking energy: -400.116 Base-Backbone interact. energy: -0.816 local terms energy: -424.990061 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -85.835 flat angles P-C4'-P energy: -64.503 tors. eta vs tors. theta energy: -124.694 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1291.027145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.027145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.713375 (E_RNA) where: Base-Base interactions energy: -898.938 where: short stacking energy: -372.066 Base-Backbone interact. energy: -1.423 local terms energy: -391.352736 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -83.071 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -108.397 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1254.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.226156 (E_RNA) where: Base-Base interactions energy: -856.595 where: short stacking energy: -385.269 Base-Backbone interact. energy: -1.219 local terms energy: -397.411895 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -119.315 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1199.617505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.617505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.268710 (E_RNA) where: Base-Base interactions energy: -810.110 where: short stacking energy: -356.600 Base-Backbone interact. energy: -1.135 local terms energy: -389.023758 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -105.352 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1171.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.484686 (E_RNA) where: Base-Base interactions energy: -817.424 where: short stacking energy: -360.030 Base-Backbone interact. energy: -1.306 local terms energy: -352.754692 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -101.067 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1112.138716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.118839 (E_RNA) where: Base-Base interactions energy: -770.184 where: short stacking energy: -323.273 Base-Backbone interact. energy: -1.054 local terms energy: -348.880882 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -95.683 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1020.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.527701 (E_RNA) where: Base-Base interactions energy: -720.995 where: short stacking energy: -290.446 Base-Backbone interact. energy: -0.292 local terms energy: -299.240297 where: bonds (distance) C4'-P energy: -59.073 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -67.776 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -986.358404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.358404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.147755 (E_RNA) where: Base-Base interactions energy: -666.334 where: short stacking energy: -287.001 Base-Backbone interact. energy: -1.473 local terms energy: -319.341477 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -72.864 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -931.505161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.505161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.571571 (E_RNA) where: Base-Base interactions energy: -641.518 where: short stacking energy: -268.879 Base-Backbone interact. energy: -0.842 local terms energy: -291.212323 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1368.749235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.749235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.207284 (E_RNA) where: Base-Base interactions energy: -941.322 where: short stacking energy: -412.890 Base-Backbone interact. energy: 0.221 local terms energy: -428.106317 where: bonds (distance) C4'-P energy: -69.653 bonds (distance) P-C4' energy: -77.563 flat angles C4'-P-C4' energy: -94.165 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -123.852 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1312.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.983869 (E_RNA) where: Base-Base interactions energy: -914.711 where: short stacking energy: -399.654 Base-Backbone interact. energy: -0.575 local terms energy: -397.698311 where: bonds (distance) C4'-P energy: -70.936 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1330.311520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.311520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.886678 (E_RNA) where: Base-Base interactions energy: -936.348 where: short stacking energy: -396.928 Base-Backbone interact. energy: -0.201 local terms energy: -394.337454 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -116.734 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1256.596326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.596326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.996433 (E_RNA) where: Base-Base interactions energy: -864.356 where: short stacking energy: -393.214 Base-Backbone interact. energy: -0.526 local terms energy: -392.114134 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -118.802 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1194.398408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.398408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.197168 (E_RNA) where: Base-Base interactions energy: -809.909 where: short stacking energy: -347.652 Base-Backbone interact. energy: 0.069 local terms energy: -385.357339 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -81.480 flat angles C4'-P-C4' energy: -79.422 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -100.197 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1160.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.655229 (E_RNA) where: Base-Base interactions energy: -791.515 where: short stacking energy: -332.531 Base-Backbone interact. energy: -0.182 local terms energy: -369.958362 where: bonds (distance) C4'-P energy: -78.336 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -84.768 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1113.260769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.260769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.198814 (E_RNA) where: Base-Base interactions energy: -780.121 where: short stacking energy: -321.728 Base-Backbone interact. energy: -0.346 local terms energy: -341.731625 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -100.741 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. 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: -1018.400441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.400441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.113443 (E_RNA) where: Base-Base interactions energy: -699.127 where: short stacking energy: -301.337 Base-Backbone interact. energy: -0.908 local terms energy: -319.078012 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -70.731 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -985.432693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.705569 (E_RNA) where: Base-Base interactions energy: -685.465 where: short stacking energy: -291.870 Base-Backbone interact. energy: 0.054 local terms energy: -301.294760 where: bonds (distance) C4'-P energy: -71.294 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -68.267 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -946.819844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.819844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.841854 (E_RNA) where: Base-Base interactions energy: -665.434 where: short stacking energy: -263.751 Base-Backbone interact. energy: -1.833 local terms energy: -280.575128 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -52.557 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1356.484646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.512483 (E_RNA) where: Base-Base interactions energy: -930.122 where: short stacking energy: -421.020 Base-Backbone interact. energy: -0.103 local terms energy: -427.287778 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -93.636 flat angles P-C4'-P energy: -61.219 tors. eta vs tors. theta energy: -129.411 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1331.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.341219 (E_RNA) where: Base-Base interactions energy: -915.133 where: short stacking energy: -404.162 Base-Backbone interact. energy: -0.360 local terms energy: -416.847542 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -69.395 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -124.111 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1312.362549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.362549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.958716 (E_RNA) where: Base-Base interactions energy: -913.737 where: short stacking energy: -382.925 Base-Backbone interact. energy: 0.581 local terms energy: -399.803281 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -113.253 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1257.578855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.578855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.860688 (E_RNA) where: Base-Base interactions energy: -880.581 where: short stacking energy: -378.326 Base-Backbone interact. energy: 0.041 local terms energy: -377.319769 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -86.872 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -99.118 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1186.231653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.231653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.574077 (E_RNA) where: Base-Base interactions energy: -824.716 where: short stacking energy: -352.850 Base-Backbone interact. energy: -0.479 local terms energy: -361.378203 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -94.630 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1179.259245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.259245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.177296 (E_RNA) where: Base-Base interactions energy: -795.712 where: short stacking energy: -349.378 Base-Backbone interact. energy: -0.947 local terms energy: -388.517838 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -74.543 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1119.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.381823 (E_RNA) where: Base-Base interactions energy: -762.281 where: short stacking energy: -313.280 Base-Backbone interact. energy: -0.827 local terms energy: -357.273813 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -96.594 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: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -991.535306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.535306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.065123 (E_RNA) where: Base-Base interactions energy: -670.257 where: short stacking energy: -276.575 Base-Backbone interact. energy: -0.789 local terms energy: -321.019010 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -78.622 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -66.837 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: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -995.865657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.865657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.606146 (E_RNA) where: Base-Base interactions energy: -667.213 where: short stacking energy: -283.793 Base-Backbone interact. energy: 1.418 local terms energy: -330.811493 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -82.814 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -955.026271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.026271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.112212 (E_RNA) where: Base-Base interactions energy: -660.873 where: short stacking energy: -276.842 Base-Backbone interact. energy: -1.082 local terms energy: -295.156700 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1362.626614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.626614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.844347 (E_RNA) where: Base-Base interactions energy: -933.215 where: short stacking energy: -418.941 Base-Backbone interact. energy: -0.851 local terms energy: -428.778846 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -121.867 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1341.916338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.916338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.023049 (E_RNA) where: Base-Base interactions energy: -930.917 where: short stacking energy: -412.000 Base-Backbone interact. energy: -1.300 local terms energy: -409.805537 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -86.630 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -111.062 Dist. restrs. and SS energy: 0.107 (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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1288.395677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.395677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.051181 (E_RNA) where: Base-Base interactions energy: -896.352 where: short stacking energy: -378.087 Base-Backbone interact. energy: -1.067 local terms energy: -391.632100 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -68.438 flat angles C4'-P-C4' energy: -83.959 flat angles P-C4'-P energy: -63.275 tors. eta vs tors. theta energy: -103.418 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1229.745362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.745362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.111166 (E_RNA) where: Base-Base interactions energy: -831.522 where: short stacking energy: -366.376 Base-Backbone interact. energy: -0.733 local terms energy: -397.856650 where: bonds (distance) C4'-P energy: -78.250 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -68.165 tors. eta vs tors. theta energy: -99.156 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1194.070976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.070976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.326491 (E_RNA) where: Base-Base interactions energy: -820.130 where: short stacking energy: -359.983 Base-Backbone interact. energy: -0.220 local terms energy: -373.977210 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -61.111 tors. eta vs tors. theta energy: -98.087 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1123.034317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.034317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.133445 (E_RNA) where: Base-Base interactions energy: -787.947 where: short stacking energy: -332.535 Base-Backbone interact. energy: 0.367 local terms energy: -340.553021 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 5.099 (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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1141.211908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.211908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.713511 (E_RNA) where: Base-Base interactions energy: -785.331 where: short stacking energy: -338.402 Base-Backbone interact. energy: -1.355 local terms energy: -355.027572 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -89.094 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -999.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.865741 (E_RNA) where: Base-Base interactions energy: -693.817 where: short stacking energy: -307.209 Base-Backbone interact. energy: 1.254 local terms energy: -308.303192 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -80.390 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -989.103291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.103291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.832430 (E_RNA) where: Base-Base interactions energy: -683.017 where: short stacking energy: -282.140 Base-Backbone interact. energy: -0.779 local terms energy: -306.036411 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -68.276 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -927.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.843458 (E_RNA) where: Base-Base interactions energy: -630.285 where: short stacking energy: -273.319 Base-Backbone interact. energy: -1.174 local terms energy: -297.384859 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -60.937 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1373.377416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.377416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.347750 (E_RNA) where: Base-Base interactions energy: -960.249 where: short stacking energy: -444.052 Base-Backbone interact. energy: -0.316 local terms energy: -413.782952 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -131.605 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1325.769442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.769442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.094353 (E_RNA) where: Base-Base interactions energy: -914.659 where: short stacking energy: -406.880 Base-Backbone interact. energy: -1.018 local terms energy: -411.417203 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -85.213 flat angles P-C4'-P energy: -69.609 tors. eta vs tors. theta energy: -116.851 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1288.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.454571 (E_RNA) where: Base-Base interactions energy: -877.156 where: short stacking energy: -413.604 Base-Backbone interact. energy: -0.078 local terms energy: -411.220536 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -65.963 tors. eta vs tors. theta energy: -115.294 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1254.700309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.700309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.365400 (E_RNA) where: Base-Base interactions energy: -853.647 where: short stacking energy: -389.079 Base-Backbone interact. energy: -1.590 local terms energy: -400.127996 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -114.260 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1180.559647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.559647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.671224 (E_RNA) where: Base-Base interactions energy: -832.977 where: short stacking energy: -358.689 Base-Backbone interact. energy: -1.304 local terms energy: -346.390159 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -77.561 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -96.380 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1157.878286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.878286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.371102 (E_RNA) where: Base-Base interactions energy: -792.493 where: short stacking energy: -335.181 Base-Backbone interact. energy: -0.499 local terms energy: -365.378410 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -98.055 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1092.612222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.612222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.655572 (E_RNA) where: Base-Base interactions energy: -744.232 where: short stacking energy: -320.134 Base-Backbone interact. energy: -0.618 local terms energy: -354.805052 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -92.738 Dist. restrs. and SS energy: 7.043 (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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1021.545693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.545693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.261630 (E_RNA) where: Base-Base interactions energy: -712.756 where: short stacking energy: -284.368 Base-Backbone interact. energy: -1.336 local terms energy: -308.169894 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -63.381 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -994.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.060476 (E_RNA) where: Base-Base interactions energy: -679.868 where: short stacking energy: -288.731 Base-Backbone interact. energy: 2.213 local terms energy: -318.405639 where: bonds (distance) C4'-P energy: -64.089 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -962.312732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.312732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.692628 (E_RNA) where: Base-Base interactions energy: -665.777 where: short stacking energy: -277.990 Base-Backbone interact. energy: -1.172 local terms energy: -295.743579 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -67.722 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: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1358.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.737666 (E_RNA) where: Base-Base interactions energy: -940.625 where: short stacking energy: -424.442 Base-Backbone interact. energy: -1.146 local terms energy: -416.966509 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -66.264 tors. eta vs tors. theta energy: -121.128 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1317.803834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.803834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.607757 (E_RNA) where: Base-Base interactions energy: -906.513 where: short stacking energy: -395.349 Base-Backbone interact. energy: -1.050 local terms energy: -411.044901 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -114.351 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1272.388622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.388622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.806461 (E_RNA) where: Base-Base interactions energy: -874.157 where: short stacking energy: -396.988 Base-Backbone interact. energy: -0.623 local terms energy: -398.026793 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -108.901 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1246.809836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.809836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.396316 (E_RNA) where: Base-Base interactions energy: -864.711 where: short stacking energy: -389.065 Base-Backbone interact. energy: -0.369 local terms energy: -382.316235 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -118.562 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1195.133754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.133754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.687911 (E_RNA) where: Base-Base interactions energy: -818.505 where: short stacking energy: -350.662 Base-Backbone interact. energy: -0.856 local terms energy: -376.326127 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -79.209 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -100.282 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1170.104545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.104545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.163371 (E_RNA) where: Base-Base interactions energy: -827.830 where: short stacking energy: -350.298 Base-Backbone interact. energy: -0.363 local terms energy: -342.970453 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -102.777 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1096.841333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.841333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.243974 (E_RNA) where: Base-Base interactions energy: -771.876 where: short stacking energy: -309.305 Base-Backbone interact. energy: 1.653 local terms energy: -334.020630 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -69.606 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1018.515798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.515798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.328943 (E_RNA) where: Base-Base interactions energy: -687.131 where: short stacking energy: -284.751 Base-Backbone interact. energy: 0.226 local terms energy: -332.423169 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -79.556 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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -970.002453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.002453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.912611 (E_RNA) where: Base-Base interactions energy: -638.938 where: short stacking energy: -270.052 Base-Backbone interact. energy: -0.320 local terms energy: -331.654186 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -68.003 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -949.271598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.271598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.579329 (E_RNA) where: Base-Base interactions energy: -648.267 where: short stacking energy: -272.930 Base-Backbone interact. energy: 4.250 local terms energy: -305.562744 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -62.224 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: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1341.962984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.962984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.229028 (E_RNA) where: Base-Base interactions energy: -910.125 where: short stacking energy: -415.677 Base-Backbone interact. energy: -1.160 local terms energy: -430.944074 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -86.068 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -126.754 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1309.088796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.088796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.619429 (E_RNA) where: Base-Base interactions energy: -889.085 where: short stacking energy: -390.364 Base-Backbone interact. energy: -0.558 local terms energy: -419.975772 where: bonds (distance) C4'-P energy: -86.248 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -119.360 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1272.970155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.970155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.502486 (E_RNA) where: Base-Base interactions energy: -870.516 where: short stacking energy: -395.190 Base-Backbone interact. energy: 0.867 local terms energy: -403.853902 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -93.502 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -110.182 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1230.433814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.433814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.973220 (E_RNA) where: Base-Base interactions energy: -850.903 where: short stacking energy: -384.787 Base-Backbone interact. energy: -0.774 local terms energy: -379.296304 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -111.673 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1183.562585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.562585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.985771 (E_RNA) where: Base-Base interactions energy: -812.362 where: short stacking energy: -350.675 Base-Backbone interact. energy: -0.457 local terms energy: -371.167398 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -104.147 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1169.364468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.364468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.600803 (E_RNA) where: Base-Base interactions energy: -813.062 where: short stacking energy: -340.818 Base-Backbone interact. energy: -0.023 local terms energy: -356.515998 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -104.742 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1116.135182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.135182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.240143 (E_RNA) where: Base-Base interactions energy: -777.622 where: short stacking energy: -318.434 Base-Backbone interact. energy: -1.654 local terms energy: -344.963836 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1026.444705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.444705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.231133 (E_RNA) where: Base-Base interactions energy: -730.566 where: short stacking energy: -310.660 Base-Backbone interact. energy: -1.628 local terms energy: -295.037110 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -972.012045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.012045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.454630 (E_RNA) where: Base-Base interactions energy: -657.718 where: short stacking energy: -274.033 Base-Backbone interact. energy: -0.777 local terms energy: -314.959113 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -964.753519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.753519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.105544 (E_RNA) where: Base-Base interactions energy: -665.291 where: short stacking energy: -272.516 Base-Backbone interact. energy: 1.052 local terms energy: -301.866305 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -76.105 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -66.722 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1361.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.360750 (E_RNA) where: Base-Base interactions energy: -928.361 where: short stacking energy: -424.185 Base-Backbone interact. energy: -0.958 local terms energy: -433.041469 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -130.395 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1336.553741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.553741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.862624 (E_RNA) where: Base-Base interactions energy: -908.532 where: short stacking energy: -392.664 Base-Backbone interact. energy: -1.346 local terms energy: -426.985097 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -58.363 tors. eta vs tors. theta energy: -120.326 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1321.296366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.296366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.663196 (E_RNA) where: Base-Base interactions energy: -888.753 where: short stacking energy: -402.680 Base-Backbone interact. energy: -1.978 local terms energy: -430.931806 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -70.157 tors. eta vs tors. theta energy: -126.710 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1224.258115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.258115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.707017 (E_RNA) where: Base-Base interactions energy: -860.053 where: short stacking energy: -375.052 Base-Backbone interact. energy: 1.842 local terms energy: -366.496604 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -100.003 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1215.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.934491 (E_RNA) where: Base-Base interactions energy: -840.890 where: short stacking energy: -374.164 Base-Backbone interact. energy: 0.306 local terms energy: -375.350870 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -109.217 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1147.661882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.661882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.706058 (E_RNA) where: Base-Base interactions energy: -779.789 where: short stacking energy: -319.513 Base-Backbone interact. energy: -0.044 local terms energy: -368.873010 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -105.047 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1149.723326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.723326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.205494 (E_RNA) where: Base-Base interactions energy: -797.509 where: short stacking energy: -360.160 Base-Backbone interact. energy: 0.317 local terms energy: -361.013959 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -98.420 Dist. restrs. and SS energy: 8.482 (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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1021.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.513194 (E_RNA) where: Base-Base interactions energy: -697.693 where: short stacking energy: -296.782 Base-Backbone interact. energy: -0.684 local terms energy: -324.135615 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -84.285 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -992.437251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.437251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.123082 (E_RNA) where: Base-Base interactions energy: -684.869 where: short stacking energy: -292.130 Base-Backbone interact. energy: -0.499 local terms energy: -307.754499 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -68.790 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -947.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.970061 (E_RNA) where: Base-Base interactions energy: -676.894 where: short stacking energy: -274.754 Base-Backbone interact. energy: -1.168 local terms energy: -270.908430 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -66.960 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: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1356.085514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.085514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.503313 (E_RNA) where: Base-Base interactions energy: -935.664 where: short stacking energy: -425.151 Base-Backbone interact. energy: -0.583 local terms energy: -420.256422 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -86.750 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -127.734 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1306.070664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.070664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.261438 (E_RNA) where: Base-Base interactions energy: -888.916 where: short stacking energy: -420.421 Base-Backbone interact. energy: -0.684 local terms energy: -416.661537 where: bonds (distance) C4'-P energy: -68.115 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -125.037 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1321.731015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.731015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.032660 (E_RNA) where: Base-Base interactions energy: -899.678 where: short stacking energy: -401.545 Base-Backbone interact. energy: -1.324 local terms energy: -421.030538 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -76.461 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -66.896 tors. eta vs tors. theta energy: -125.218 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1230.957251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.957251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.573088 (E_RNA) where: Base-Base interactions energy: -828.072 where: short stacking energy: -375.467 Base-Backbone interact. energy: -1.001 local terms energy: -402.499746 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -80.925 flat angles C4'-P-C4' energy: -88.363 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -110.489 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1203.090917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.090917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.728239 (E_RNA) where: Base-Base interactions energy: -837.248 where: short stacking energy: -360.748 Base-Backbone interact. energy: -0.761 local terms energy: -365.719595 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -106.567 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1146.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.358206 (E_RNA) where: Base-Base interactions energy: -811.863 where: short stacking energy: -333.809 Base-Backbone interact. energy: -0.127 local terms energy: -341.367888 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1092.124136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.124136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.832052 (E_RNA) where: Base-Base interactions energy: -742.325 where: short stacking energy: -318.522 Base-Backbone interact. energy: -0.402 local terms energy: -350.105371 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -92.426 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1042.966218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.966218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.214035 (E_RNA) where: Base-Base interactions energy: -753.035 where: short stacking energy: -307.491 Base-Backbone interact. energy: -0.926 local terms energy: -290.252421 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -71.382 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -69.773 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -976.535383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.535383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.173871 (E_RNA) where: Base-Base interactions energy: -678.534 where: short stacking energy: -275.959 Base-Backbone interact. energy: 0.577 local terms energy: -299.217464 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -56.246 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -932.093807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.093807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.069281 (E_RNA) where: Base-Base interactions energy: -662.727 where: short stacking energy: -266.021 Base-Backbone interact. energy: 2.523 local terms energy: -272.865189 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -62.406 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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1358.968172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.968172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.751778 (E_RNA) where: Base-Base interactions energy: -928.913 where: short stacking energy: -433.025 Base-Backbone interact. energy: -0.427 local terms energy: -430.411948 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -84.412 flat angles C4'-P-C4' energy: -89.417 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -126.229 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1305.297906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.297906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.104127 (E_RNA) where: Base-Base interactions energy: -895.784 where: short stacking energy: -412.745 Base-Backbone interact. energy: -0.597 local terms energy: -409.723581 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -120.913 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1290.857872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.857872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.097842 (E_RNA) where: Base-Base interactions energy: -864.471 where: short stacking energy: -388.221 Base-Backbone interact. energy: -0.272 local terms energy: -427.354984 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -71.966 flat angles C4'-P-C4' energy: -92.209 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -123.682 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1263.505285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.505285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.830640 (E_RNA) where: Base-Base interactions energy: -876.298 where: short stacking energy: -381.121 Base-Backbone interact. energy: -0.969 local terms energy: -386.563353 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -85.423 flat angles P-C4'-P energy: -64.048 tors. eta vs tors. theta energy: -108.239 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1192.892053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.892053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.411370 (E_RNA) where: Base-Base interactions energy: -817.160 where: short stacking energy: -338.563 Base-Backbone interact. energy: -0.727 local terms energy: -383.523859 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -99.889 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1156.656007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.656007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.241348 (E_RNA) where: Base-Base interactions energy: -790.505 where: short stacking energy: -340.821 Base-Backbone interact. energy: 0.518 local terms energy: -367.254398 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -85.507 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -90.232 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1102.588095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.588095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.165724 (E_RNA) where: Base-Base interactions energy: -785.323 where: short stacking energy: -336.305 Base-Backbone interact. energy: 0.692 local terms energy: -318.534971 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -75.015 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -85.591 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1040.775141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.775141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.729219 (E_RNA) where: Base-Base interactions energy: -727.580 where: short stacking energy: -310.820 Base-Backbone interact. energy: -0.693 local terms energy: -313.455842 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -984.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.686865 (E_RNA) where: Base-Base interactions energy: -684.437 where: short stacking energy: -285.578 Base-Backbone interact. energy: 0.178 local terms energy: -300.427470 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -67.263 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -964.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.783415 (E_RNA) where: Base-Base interactions energy: -691.712 where: short stacking energy: -287.509 Base-Backbone interact. energy: -0.494 local terms energy: -272.576878 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -65.242 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1336.303346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.303346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.760984 (E_RNA) where: Base-Base interactions energy: -928.598 where: short stacking energy: -406.760 Base-Backbone interact. energy: -0.817 local terms energy: -407.346204 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -78.078 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -122.863 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1326.174315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.174315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.331498 (E_RNA) where: Base-Base interactions energy: -901.918 where: short stacking energy: -396.621 Base-Backbone interact. energy: 0.010 local terms energy: -424.423181 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -66.295 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1293.536946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.536946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.880221 (E_RNA) where: Base-Base interactions energy: -884.013 where: short stacking energy: -413.179 Base-Backbone interact. energy: -0.168 local terms energy: -409.699234 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -68.099 flat angles C4'-P-C4' energy: -90.866 flat angles P-C4'-P energy: -68.311 tors. eta vs tors. theta energy: -117.871 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: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1228.189705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.189705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.215282 (E_RNA) where: Base-Base interactions energy: -854.406 where: short stacking energy: -381.050 Base-Backbone interact. energy: -0.544 local terms energy: -381.265098 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1189.664183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.664183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.011560 (E_RNA) where: Base-Base interactions energy: -832.168 where: short stacking energy: -354.553 Base-Backbone interact. energy: -0.946 local terms energy: -356.897812 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -97.983 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1144.067888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.067888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.530256 (E_RNA) where: Base-Base interactions energy: -793.801 where: short stacking energy: -331.590 Base-Backbone interact. energy: -0.909 local terms energy: -349.820291 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -70.761 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -93.704 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1068.829508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.829508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.229702 (E_RNA) where: Base-Base interactions energy: -721.962 where: short stacking energy: -297.924 Base-Backbone interact. energy: -0.895 local terms energy: -347.372618 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -79.491 flat angles C4'-P-C4' energy: -76.003 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -78.130 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1072.328520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.328520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.901252 (E_RNA) where: Base-Base interactions energy: -763.780 where: short stacking energy: -320.263 Base-Backbone interact. energy: -0.430 local terms energy: -308.691627 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -85.775 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -968.633701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.633701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.499698 (E_RNA) where: Base-Base interactions energy: -665.329 where: short stacking energy: -285.216 Base-Backbone interact. energy: 1.036 local terms energy: -306.206683 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -67.180 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -941.635511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.635511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.713483 (E_RNA) where: Base-Base interactions energy: -651.305 where: short stacking energy: -282.222 Base-Backbone interact. energy: 2.387 local terms energy: -293.795168 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -69.185 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1329.939004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.939004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.282465 (E_RNA) where: Base-Base interactions energy: -905.628 where: short stacking energy: -420.044 Base-Backbone interact. energy: -0.726 local terms energy: -423.928460 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -55.873 tors. eta vs tors. theta energy: -122.406 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: 62 Temperature: 0.950000 Total energy: -1292.773636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.773636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.113192 (E_RNA) where: Base-Base interactions energy: -873.254 where: short stacking energy: -395.881 Base-Backbone interact. energy: -0.997 local terms energy: -418.862442 where: bonds (distance) C4'-P energy: -75.240 bonds (distance) P-C4' energy: -88.418 flat angles C4'-P-C4' energy: -83.822 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -114.034 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1306.036482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.036482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.489443 (E_RNA) where: Base-Base interactions energy: -890.364 where: short stacking energy: -398.052 Base-Backbone interact. energy: -1.058 local terms energy: -415.068012 where: bonds (distance) C4'-P energy: -74.396 bonds (distance) P-C4' energy: -77.293 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -109.330 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1205.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.663217 (E_RNA) where: Base-Base interactions energy: -835.433 where: short stacking energy: -363.693 Base-Backbone interact. energy: -1.060 local terms energy: -376.171108 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -82.774 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -106.354 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1179.345954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.345954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.082114 (E_RNA) where: Base-Base interactions energy: -804.263 where: short stacking energy: -352.763 Base-Backbone interact. energy: -1.018 local terms energy: -374.800854 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -83.507 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -96.751 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1183.187974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.187974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.707417 (E_RNA) where: Base-Base interactions energy: -806.013 where: short stacking energy: -357.835 Base-Backbone interact. energy: 0.092 local terms energy: -377.786368 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -81.466 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -100.407 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1133.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.095212 (E_RNA) where: Base-Base interactions energy: -778.844 where: short stacking energy: -349.453 Base-Backbone interact. energy: -1.004 local terms energy: -354.247268 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -104.916 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1038.738090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.738090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.605254 (E_RNA) where: Base-Base interactions energy: -714.414 where: short stacking energy: -312.573 Base-Backbone interact. energy: -0.750 local terms energy: -324.442024 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -80.682 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -979.674331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.674331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.188273 (E_RNA) where: Base-Base interactions energy: -673.460 where: short stacking energy: -286.238 Base-Backbone interact. energy: -1.438 local terms energy: -305.290054 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -71.272 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -954.697824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.697824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.169746 (E_RNA) where: Base-Base interactions energy: -660.412 where: short stacking energy: -269.205 Base-Backbone interact. energy: -2.040 local terms energy: -292.717063 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -58.629 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1317.532440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.532440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.589505 (E_RNA) where: Base-Base interactions energy: -905.228 where: short stacking energy: -386.674 Base-Backbone interact. energy: 1.072 local terms energy: -414.433714 where: bonds (distance) C4'-P energy: -77.248 bonds (distance) P-C4' energy: -73.678 flat angles C4'-P-C4' energy: -88.958 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -113.847 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1296.955242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.955242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.349699 (E_RNA) where: Base-Base interactions energy: -883.508 where: short stacking energy: -401.957 Base-Backbone interact. energy: -0.532 local terms energy: -413.309800 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -78.922 flat angles C4'-P-C4' energy: -93.358 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -117.836 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1255.238351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.238351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.146172 (E_RNA) where: Base-Base interactions energy: -847.524 where: short stacking energy: -374.548 Base-Backbone interact. energy: -0.567 local terms energy: -408.055399 where: bonds (distance) C4'-P energy: -79.838 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -115.245 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1209.545892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.274748 (E_RNA) where: Base-Base interactions energy: -835.583 where: short stacking energy: -360.857 Base-Backbone interact. energy: -1.741 local terms energy: -378.950843 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -96.442 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1192.305101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.305101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.816314 (E_RNA) where: Base-Base interactions energy: -824.333 where: short stacking energy: -372.450 Base-Backbone interact. energy: 0.302 local terms energy: -368.785243 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -76.075 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -111.343 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: 63 Temperature: 1.150000 Total energy: -1112.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.149532 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -329.247 Base-Backbone interact. energy: 1.389 local terms energy: -343.813124 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1106.228129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.228129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.233825 (E_RNA) where: Base-Base interactions energy: -767.280 where: short stacking energy: -336.943 Base-Backbone interact. energy: -2.111 local terms energy: -337.842708 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -96.456 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1019.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.658491 (E_RNA) where: Base-Base interactions energy: -720.383 where: short stacking energy: -294.098 Base-Backbone interact. energy: 1.199 local terms energy: -301.474542 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -67.362 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -74.715 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -996.371084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.248783 (E_RNA) where: Base-Base interactions energy: -690.730 where: short stacking energy: -274.801 Base-Backbone interact. energy: -0.505 local terms energy: -306.013831 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -71.150 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -937.303798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.303798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.337783 (E_RNA) where: Base-Base interactions energy: -655.266 where: short stacking energy: -277.216 Base-Backbone interact. energy: 2.377 local terms energy: -285.448902 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -72.460 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1351.933488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.933488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.319689 (E_RNA) where: Base-Base interactions energy: -926.445 where: short stacking energy: -427.927 Base-Backbone interact. energy: -0.371 local terms energy: -425.503943 where: bonds (distance) C4'-P energy: -71.916 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -132.569 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1286.612904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.612904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.979598 (E_RNA) where: Base-Base interactions energy: -885.485 where: short stacking energy: -398.251 Base-Backbone interact. energy: 0.467 local terms energy: -401.962051 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -77.409 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -64.182 tors. eta vs tors. theta energy: -115.961 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1255.236699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.236699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.923073 (E_RNA) where: Base-Base interactions energy: -867.821 where: short stacking energy: -387.241 Base-Backbone interact. energy: -1.188 local terms energy: -386.914904 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -84.578 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -110.837 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1226.791917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.791917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.983115 (E_RNA) where: Base-Base interactions energy: -843.432 where: short stacking energy: -360.666 Base-Backbone interact. energy: -2.572 local terms energy: -388.978971 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -105.726 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1175.136050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.136050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.758845 (E_RNA) where: Base-Base interactions energy: -799.469 where: short stacking energy: -340.890 Base-Backbone interact. energy: -2.032 local terms energy: -374.257158 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -85.242 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -89.215 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1101.417824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.417824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.697644 (E_RNA) where: Base-Base interactions energy: -761.697 where: short stacking energy: -308.026 Base-Backbone interact. energy: -1.489 local terms energy: -338.511632 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1067.523350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.523350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.286771 (E_RNA) where: Base-Base interactions energy: -720.451 where: short stacking energy: -306.652 Base-Backbone interact. energy: 1.719 local terms energy: -349.554041 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -76.384 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1088.978750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.978750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.509255 (E_RNA) where: Base-Base interactions energy: -752.646 where: short stacking energy: -313.336 Base-Backbone interact. energy: -2.216 local terms energy: -334.647595 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -86.525 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -87.077 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -983.942531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.942531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.809745 (E_RNA) where: Base-Base interactions energy: -669.219 where: short stacking energy: -263.770 Base-Backbone interact. energy: 3.138 local terms energy: -318.728105 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -72.958 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -988.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.148080 (E_RNA) where: Base-Base interactions energy: -680.492 where: short stacking energy: -285.759 Base-Backbone interact. energy: -2.885 local terms energy: -305.770670 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -77.570 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1349.951677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.951677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.339651 (E_RNA) where: Base-Base interactions energy: -925.217 where: short stacking energy: -423.395 Base-Backbone interact. energy: -0.259 local terms energy: -424.863816 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -70.278 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -124.511 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1301.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.314853 (E_RNA) where: Base-Base interactions energy: -879.907 where: short stacking energy: -409.780 Base-Backbone interact. energy: -0.281 local terms energy: -422.127244 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -81.409 flat angles C4'-P-C4' energy: -89.146 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -122.842 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1267.730344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.730344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.187198 (E_RNA) where: Base-Base interactions energy: -871.236 where: short stacking energy: -370.166 Base-Backbone interact. energy: 2.795 local terms energy: -399.746296 where: bonds (distance) C4'-P energy: -83.577 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -105.273 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1237.450777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.450777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.503815 (E_RNA) where: Base-Base interactions energy: -871.247 where: short stacking energy: -358.609 Base-Backbone interact. energy: -0.092 local terms energy: -375.165295 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -106.197 Dist. restrs. and SS energy: 9.053 (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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1177.876928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.876928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.502571 (E_RNA) where: Base-Base interactions energy: -815.828 where: short stacking energy: -334.310 Base-Backbone interact. energy: -0.125 local terms energy: -362.549501 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -82.031 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -92.312 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1131.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.988038 (E_RNA) where: Base-Base interactions energy: -758.716 where: short stacking energy: -331.041 Base-Backbone interact. energy: -0.730 local terms energy: -372.541534 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -96.262 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1092.847731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.847731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.041191 (E_RNA) where: Base-Base interactions energy: -753.797 where: short stacking energy: -316.434 Base-Backbone interact. energy: -1.893 local terms energy: -337.351084 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -68.505 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -80.286 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1089.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.129549 (E_RNA) where: Base-Base interactions energy: -740.942 where: short stacking energy: -312.908 Base-Backbone interact. energy: -1.680 local terms energy: -348.508084 where: bonds (distance) C4'-P energy: -73.296 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -89.867 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -996.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.041635 (E_RNA) where: Base-Base interactions energy: -690.410 where: short stacking energy: -290.606 Base-Backbone interact. energy: -0.895 local terms energy: -305.737177 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -80.621 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -968.190991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.190991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.857521 (E_RNA) where: Base-Base interactions energy: -662.106 where: short stacking energy: -276.177 Base-Backbone interact. energy: -1.065 local terms energy: -305.686464 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -76.085 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1332.710551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.710551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.144684 (E_RNA) where: Base-Base interactions energy: -908.296 where: short stacking energy: -411.617 Base-Backbone interact. energy: -0.850 local terms energy: -423.998530 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -122.307 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1313.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.945012 (E_RNA) where: Base-Base interactions energy: -892.773 where: short stacking energy: -400.949 Base-Backbone interact. energy: 0.202 local terms energy: -421.374053 where: bonds (distance) C4'-P energy: -80.174 bonds (distance) P-C4' energy: -79.714 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -117.345 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: 66 Temperature: 1.000000 Total energy: -1265.564941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.564941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.019769 (E_RNA) where: Base-Base interactions energy: -871.156 where: short stacking energy: -402.632 Base-Backbone interact. energy: -0.575 local terms energy: -394.288467 where: bonds (distance) C4'-P energy: -74.913 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -59.325 tors. eta vs tors. theta energy: -114.469 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: 66 Temperature: 1.050000 Total energy: -1253.243794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.243794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.033944 (E_RNA) where: Base-Base interactions energy: -863.988 where: short stacking energy: -377.585 Base-Backbone interact. energy: -0.266 local terms energy: -397.779858 where: bonds (distance) C4'-P energy: -77.468 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -82.708 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -115.241 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1182.687229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.687229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.537166 (E_RNA) where: Base-Base interactions energy: -802.903 where: short stacking energy: -357.183 Base-Backbone interact. energy: -0.795 local terms energy: -379.839708 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -109.948 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1144.586900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.586900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.290057 (E_RNA) where: Base-Base interactions energy: -763.864 where: short stacking energy: -335.341 Base-Backbone interact. energy: -2.503 local terms energy: -378.923603 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -81.916 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -96.309 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1092.240836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.240836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.012516 (E_RNA) where: Base-Base interactions energy: -766.624 where: short stacking energy: -316.970 Base-Backbone interact. energy: 3.495 local terms energy: -329.883643 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -71.686 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: 66 Temperature: 1.250000 Total energy: -1117.229358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.229358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.044698 (E_RNA) where: Base-Base interactions energy: -745.168 where: short stacking energy: -319.824 Base-Backbone interact. energy: 0.522 local terms energy: -373.398995 where: bonds (distance) C4'-P energy: -78.405 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -84.932 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -88.333 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -998.633204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.633204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.532414 (E_RNA) where: Base-Base interactions energy: -680.821 where: short stacking energy: -283.943 Base-Backbone interact. energy: -0.483 local terms energy: -318.228548 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -84.873 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -957.706422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.244920 (E_RNA) where: Base-Base interactions energy: -650.835 where: short stacking energy: -267.824 Base-Backbone interact. energy: -1.846 local terms energy: -306.563226 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1335.300193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.300193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.653014 (E_RNA) where: Base-Base interactions energy: -904.598 where: short stacking energy: -415.327 Base-Backbone interact. energy: -0.675 local terms energy: -430.380245 where: bonds (distance) C4'-P energy: -72.498 bonds (distance) P-C4' energy: -84.086 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -124.698 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1309.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.334184 (E_RNA) where: Base-Base interactions energy: -897.151 where: short stacking energy: -397.304 Base-Backbone interact. energy: -0.872 local terms energy: -412.311252 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -109.979 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1258.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.460929 (E_RNA) where: Base-Base interactions energy: -864.822 where: short stacking energy: -368.466 Base-Backbone interact. energy: -0.214 local terms energy: -394.424872 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -109.321 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1251.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.725378 (E_RNA) where: Base-Base interactions energy: -880.796 where: short stacking energy: -385.599 Base-Backbone interact. energy: -1.190 local terms energy: -376.738602 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -69.089 flat angles C4'-P-C4' energy: -81.017 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -112.217 Dist. restrs. and SS energy: 7.663 (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: 67 Temperature: 1.100000 Total energy: -1199.674960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.674960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.134137 (E_RNA) where: Base-Base interactions energy: -824.363 where: short stacking energy: -360.537 Base-Backbone interact. energy: -1.479 local terms energy: -374.292580 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -84.888 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -101.143 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1156.804823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.804823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.318703 (E_RNA) where: Base-Base interactions energy: -785.455 where: short stacking energy: -342.178 Base-Backbone interact. energy: -1.526 local terms energy: -370.338288 where: bonds (distance) C4'-P energy: -68.344 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -101.208 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1133.553935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.553935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.835140 (E_RNA) where: Base-Base interactions energy: -790.427 where: short stacking energy: -331.396 Base-Backbone interact. energy: -4.137 local terms energy: -339.271089 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -85.339 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1027.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.890146 (E_RNA) where: Base-Base interactions energy: -712.747 where: short stacking energy: -310.140 Base-Backbone interact. energy: -0.709 local terms energy: -314.433865 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -75.306 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1055.581335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.581335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.207015 (E_RNA) where: Base-Base interactions energy: -738.330 where: short stacking energy: -317.709 Base-Backbone interact. energy: 0.222 local terms energy: -318.099741 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -90.723 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -961.766649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.766649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.442425 (E_RNA) where: Base-Base interactions energy: -635.146 where: short stacking energy: -246.183 Base-Backbone interact. energy: -1.271 local terms energy: -326.025679 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -78.724 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -67.885 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1364.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.539416 (E_RNA) where: Base-Base interactions energy: -943.711 where: short stacking energy: -425.508 Base-Backbone interact. energy: 0.751 local terms energy: -422.579329 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -56.278 tors. eta vs tors. theta energy: -127.348 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1314.998131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.998131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.929709 (E_RNA) where: Base-Base interactions energy: -890.979 where: short stacking energy: -408.852 Base-Backbone interact. energy: -1.163 local terms energy: -423.788043 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -123.022 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1280.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.212570 (E_RNA) where: Base-Base interactions energy: -898.208 where: short stacking energy: -378.848 Base-Backbone interact. energy: -1.302 local terms energy: -389.702937 where: bonds (distance) C4'-P energy: -66.177 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -112.946 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1254.903468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.903468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.537719 (E_RNA) where: Base-Base interactions energy: -867.295 where: short stacking energy: -380.711 Base-Backbone interact. energy: 0.423 local terms energy: -388.665897 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -78.312 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -113.739 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1214.389351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.389351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.948639 (E_RNA) where: Base-Base interactions energy: -832.071 where: short stacking energy: -375.841 Base-Backbone interact. energy: 0.758 local terms energy: -383.635000 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -83.116 flat angles P-C4'-P energy: -61.990 tors. eta vs tors. theta energy: -100.622 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: 68 Temperature: 1.150000 Total energy: -1134.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.095961 (E_RNA) where: Base-Base interactions energy: -779.060 where: short stacking energy: -334.198 Base-Backbone interact. energy: -0.578 local terms energy: -355.458390 where: bonds (distance) C4'-P energy: -74.935 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -93.696 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1143.100691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.943361 (E_RNA) where: Base-Base interactions energy: -781.410 where: short stacking energy: -336.377 Base-Backbone interact. energy: 0.231 local terms energy: -362.764580 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -97.231 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1021.822917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.822917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.905189 (E_RNA) where: Base-Base interactions energy: -697.678 where: short stacking energy: -289.557 Base-Backbone interact. energy: -0.350 local terms energy: -324.877490 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -70.844 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -972.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.434379 (E_RNA) where: Base-Base interactions energy: -665.335 where: short stacking energy: -272.906 Base-Backbone interact. energy: -1.587 local terms energy: -306.513108 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -995.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.796033 (E_RNA) where: Base-Base interactions energy: -692.088 where: short stacking energy: -297.029 Base-Backbone interact. energy: -2.041 local terms energy: -302.667033 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -75.282 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: 69 Temperature: 0.900000 Total energy: -1371.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.247912 (E_RNA) where: Base-Base interactions energy: -929.510 where: short stacking energy: -424.217 Base-Backbone interact. energy: 0.688 local terms energy: -442.426562 where: bonds (distance) C4'-P energy: -76.278 bonds (distance) P-C4' energy: -76.640 flat angles C4'-P-C4' energy: -91.086 flat angles P-C4'-P energy: -69.885 tors. eta vs tors. theta energy: -128.538 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1297.819994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.819994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.959185 (E_RNA) where: Base-Base interactions energy: -870.000 where: short stacking energy: -402.684 Base-Backbone interact. energy: -0.268 local terms energy: -427.692065 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -88.513 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -121.533 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1300.897123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.897123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.048429 (E_RNA) where: Base-Base interactions energy: -911.324 where: short stacking energy: -389.092 Base-Backbone interact. energy: 0.864 local terms energy: -398.588369 where: bonds (distance) C4'-P energy: -77.145 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -110.406 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1233.482632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.482632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.083012 (E_RNA) where: Base-Base interactions energy: -861.155 where: short stacking energy: -370.422 Base-Backbone interact. energy: -0.573 local terms energy: -372.354695 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -107.590 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1168.299924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.299924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.740213 (E_RNA) where: Base-Base interactions energy: -808.999 where: short stacking energy: -347.070 Base-Backbone interact. energy: -3.081 local terms energy: -356.659841 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -86.375 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1130.007137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.007137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.811980 (E_RNA) where: Base-Base interactions energy: -779.965 where: short stacking energy: -341.198 Base-Backbone interact. energy: 2.671 local terms energy: -353.517409 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -74.317 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -83.707 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1170.232911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.232911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.980409 (E_RNA) where: Base-Base interactions energy: -810.999 where: short stacking energy: -340.806 Base-Backbone interact. energy: -1.177 local terms energy: -358.804494 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -72.035 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -99.939 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1024.096895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.503521 (E_RNA) where: Base-Base interactions energy: -701.975 where: short stacking energy: -287.950 Base-Backbone interact. energy: 3.692 local terms energy: -326.220000 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.407 (S_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: 69 Temperature: 1.300000 Total energy: -978.846946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.846946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.453101 (E_RNA) where: Base-Base interactions energy: -661.487 where: short stacking energy: -263.561 Base-Backbone interact. energy: -1.005 local terms energy: -316.961066 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -66.651 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -957.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.010557 (E_RNA) where: Base-Base interactions energy: -668.204 where: short stacking energy: -269.708 Base-Backbone interact. energy: -1.080 local terms energy: -288.727175 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -67.747 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -69.746 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1358.580091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.580091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.895713 (E_RNA) where: Base-Base interactions energy: -933.022 where: short stacking energy: -423.517 Base-Backbone interact. energy: -0.476 local terms energy: -425.398173 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -132.367 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1310.465243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.465243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.989041 (E_RNA) where: Base-Base interactions energy: -900.108 where: short stacking energy: -407.748 Base-Backbone interact. energy: -1.460 local terms energy: -409.421550 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -71.598 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -59.963 tors. eta vs tors. theta energy: -123.627 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: 70 Temperature: 1.000000 Total energy: -1298.693719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.693719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.045712 (E_RNA) where: Base-Base interactions energy: -917.746 where: short stacking energy: -400.544 Base-Backbone interact. energy: -1.370 local terms energy: -387.930333 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -88.375 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -123.222 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1204.549146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.549146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.160623 (E_RNA) where: Base-Base interactions energy: -830.741 where: short stacking energy: -364.309 Base-Backbone interact. energy: -2.203 local terms energy: -372.217238 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -107.312 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1169.233382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.678208 (E_RNA) where: Base-Base interactions energy: -809.569 where: short stacking energy: -349.106 Base-Backbone interact. energy: -0.305 local terms energy: -359.803353 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -74.537 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -91.508 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1135.760301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.760301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.612208 (E_RNA) where: Base-Base interactions energy: -789.155 where: short stacking energy: -342.224 Base-Backbone interact. energy: 6.681 local terms energy: -354.138320 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -99.446 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1154.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.623689 (E_RNA) where: Base-Base interactions energy: -822.914 where: short stacking energy: -342.862 Base-Backbone interact. energy: 0.535 local terms energy: -333.244821 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -75.200 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1026.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.866782 (E_RNA) where: Base-Base interactions energy: -694.464 where: short stacking energy: -302.622 Base-Backbone interact. energy: -0.661 local terms energy: -332.741370 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -74.236 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -972.588905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.588905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.279432 (E_RNA) where: Base-Base interactions energy: -664.657 where: short stacking energy: -283.185 Base-Backbone interact. energy: -2.108 local terms energy: -306.514127 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -71.211 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -988.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.674047 (E_RNA) where: Base-Base interactions energy: -690.951 where: short stacking energy: -285.197 Base-Backbone interact. energy: -1.400 local terms energy: -297.323850 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -72.372 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1377.890334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.890334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.208683 (E_RNA) where: Base-Base interactions energy: -933.493 where: short stacking energy: -423.334 Base-Backbone interact. energy: -2.366 local terms energy: -442.349550 where: bonds (distance) C4'-P energy: -77.183 bonds (distance) P-C4' energy: -78.821 flat angles C4'-P-C4' energy: -93.706 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -120.602 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1306.471426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.471426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.170914 (E_RNA) where: Base-Base interactions energy: -888.709 where: short stacking energy: -399.987 Base-Backbone interact. energy: -0.375 local terms energy: -418.087394 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -113.946 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1268.930429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.930429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.367668 (E_RNA) where: Base-Base interactions energy: -881.195 where: short stacking energy: -370.194 Base-Backbone interact. energy: -0.969 local terms energy: -394.204116 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -86.600 flat angles C4'-P-C4' energy: -82.599 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -108.329 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1200.578237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.578237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.825099 (E_RNA) where: Base-Base interactions energy: -828.941 where: short stacking energy: -358.615 Base-Backbone interact. energy: -1.019 local terms energy: -370.865438 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -82.665 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -99.385 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1196.341736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.341736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.690682 (E_RNA) where: Base-Base interactions energy: -818.410 where: short stacking energy: -339.325 Base-Backbone interact. energy: 0.410 local terms energy: -378.689998 where: bonds (distance) C4'-P energy: -68.230 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -95.138 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1127.962256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.962256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.345251 (E_RNA) where: Base-Base interactions energy: -774.029 where: short stacking energy: -318.710 Base-Backbone interact. energy: 1.137 local terms energy: -355.453139 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -85.957 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1131.081807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.081807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.681441 (E_RNA) where: Base-Base interactions energy: -768.318 where: short stacking energy: -323.967 Base-Backbone interact. energy: -0.238 local terms energy: -363.126057 where: bonds (distance) C4'-P energy: -68.335 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -95.426 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1039.410525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.410525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.199934 (E_RNA) where: Base-Base interactions energy: -714.790 where: short stacking energy: -300.942 Base-Backbone interact. energy: -1.105 local terms energy: -324.304871 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -81.928 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -946.069733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.069733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.899720 (E_RNA) where: Base-Base interactions energy: -673.975 where: short stacking energy: -283.560 Base-Backbone interact. energy: 0.238 local terms energy: -273.163077 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -54.188 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -988.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.825743 (E_RNA) where: Base-Base interactions energy: -665.845 where: short stacking energy: -285.814 Base-Backbone interact. energy: -2.248 local terms energy: -321.732821 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1349.946332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.946332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.468396 (E_RNA) where: Base-Base interactions energy: -920.626 where: short stacking energy: -393.996 Base-Backbone interact. energy: -0.293 local terms energy: -429.549960 where: bonds (distance) C4'-P energy: -69.501 bonds (distance) P-C4' energy: -89.196 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -123.455 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1334.046978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.046978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.693231 (E_RNA) where: Base-Base interactions energy: -921.807 where: short stacking energy: -424.616 Base-Backbone interact. energy: -0.301 local terms energy: -412.585867 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -65.170 tors. eta vs tors. theta energy: -125.644 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: 72 Temperature: 1.000000 Total energy: -1297.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.334587 (E_RNA) where: Base-Base interactions energy: -914.720 where: short stacking energy: -398.057 Base-Backbone interact. energy: 0.346 local terms energy: -392.960724 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -118.702 Dist. restrs. and SS energy: 9.848 (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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1203.511662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.511662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.063133 (E_RNA) where: Base-Base interactions energy: -828.533 where: short stacking energy: -347.769 Base-Backbone interact. energy: -1.092 local terms energy: -374.438332 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -76.374 flat angles P-C4'-P energy: -63.746 tors. eta vs tors. theta energy: -95.868 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1216.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.293519 (E_RNA) where: Base-Base interactions energy: -859.730 where: short stacking energy: -369.387 Base-Backbone interact. energy: -0.025 local terms energy: -357.538645 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -74.179 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -99.113 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1148.142827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.142827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.925433 (E_RNA) where: Base-Base interactions energy: -788.975 where: short stacking energy: -359.350 Base-Backbone interact. energy: 0.772 local terms energy: -360.722140 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -91.954 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1098.468888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.468888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.778317 (E_RNA) where: Base-Base interactions energy: -761.265 where: short stacking energy: -332.603 Base-Backbone interact. energy: -0.376 local terms energy: -337.136620 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -84.921 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1020.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.538227 (E_RNA) where: Base-Base interactions energy: -709.752 where: short stacking energy: -309.675 Base-Backbone interact. energy: -0.640 local terms energy: -311.146258 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -77.128 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -986.210371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.210371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.246177 (E_RNA) where: Base-Base interactions energy: -692.315 where: short stacking energy: -294.052 Base-Backbone interact. energy: 0.947 local terms energy: -295.877820 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -77.488 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -926.973557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.973557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.965781 (E_RNA) where: Base-Base interactions energy: -655.143 where: short stacking energy: -276.330 Base-Backbone interact. energy: -1.847 local terms energy: -270.975737 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -65.557 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1362.002632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.002632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.800917 (E_RNA) where: Base-Base interactions energy: -926.489 where: short stacking energy: -423.987 Base-Backbone interact. energy: -1.729 local terms energy: -434.582322 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -69.460 tors. eta vs tors. theta energy: -124.399 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1349.489877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.444025 (E_RNA) where: Base-Base interactions energy: -940.518 where: short stacking energy: -409.941 Base-Backbone interact. energy: -0.720 local terms energy: -416.205423 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -76.721 flat angles C4'-P-C4' energy: -87.007 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -130.523 Dist. restrs. and SS energy: 7.954 (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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1307.075147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.075147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.823682 (E_RNA) where: Base-Base interactions energy: -900.266 where: short stacking energy: -415.472 Base-Backbone interact. energy: -0.753 local terms energy: -406.804637 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -88.771 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -119.461 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1218.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.715818 (E_RNA) where: Base-Base interactions energy: -831.965 where: short stacking energy: -350.277 Base-Backbone interact. energy: 0.613 local terms energy: -387.363317 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -79.337 flat angles C4'-P-C4' energy: -89.625 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -97.719 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1215.157612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.157612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.476813 (E_RNA) where: Base-Base interactions energy: -839.541 where: short stacking energy: -357.556 Base-Backbone interact. energy: -1.767 local terms energy: -374.168816 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -102.128 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1118.187468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.187468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.277217 (E_RNA) where: Base-Base interactions energy: -768.140 where: short stacking energy: -324.343 Base-Backbone interact. energy: -1.085 local terms energy: -350.053103 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -82.822 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1078.260240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.260240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.018748 (E_RNA) where: Base-Base interactions energy: -744.064 where: short stacking energy: -320.826 Base-Backbone interact. energy: 0.755 local terms energy: -335.708900 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -80.375 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1019.688089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.688089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.549580 (E_RNA) where: Base-Base interactions energy: -688.372 where: short stacking energy: -284.256 Base-Backbone interact. energy: -1.443 local terms energy: -330.734155 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -76.488 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -993.293206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.293206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.855861 (E_RNA) where: Base-Base interactions energy: -674.698 where: short stacking energy: -269.378 Base-Backbone interact. energy: -1.162 local terms energy: -317.995162 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -69.401 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -922.778229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.778229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.464519 (E_RNA) where: Base-Base interactions energy: -649.084 where: short stacking energy: -267.201 Base-Backbone interact. energy: 3.470 local terms energy: -277.851067 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -62.160 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1366.121399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.121399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.213077 (E_RNA) where: Base-Base interactions energy: -941.202 where: short stacking energy: -424.973 Base-Backbone interact. energy: -0.582 local terms energy: -425.429800 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -87.438 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -123.095 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1318.768240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.768240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.188849 (E_RNA) where: Base-Base interactions energy: -908.059 where: short stacking energy: -397.270 Base-Backbone interact. energy: -1.137 local terms energy: -416.993486 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -74.758 flat angles C4'-P-C4' energy: -88.689 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1290.458054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.458054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.967366 (E_RNA) where: Base-Base interactions energy: -874.158 where: short stacking energy: -400.731 Base-Backbone interact. energy: -0.299 local terms energy: -417.510402 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -85.715 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -119.235 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1210.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.581172 (E_RNA) where: Base-Base interactions energy: -825.179 where: short stacking energy: -368.199 Base-Backbone interact. energy: -0.266 local terms energy: -385.136315 where: bonds (distance) C4'-P energy: -75.352 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -79.462 flat angles P-C4'-P energy: -57.087 tors. eta vs tors. theta energy: -104.270 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1201.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.151268 (E_RNA) where: Base-Base interactions energy: -840.205 where: short stacking energy: -348.066 Base-Backbone interact. energy: -1.552 local terms energy: -361.394206 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -73.587 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -103.792 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1135.732585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.732585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.326244 (E_RNA) where: Base-Base interactions energy: -760.593 where: short stacking energy: -317.280 Base-Backbone interact. energy: -0.873 local terms energy: -374.860279 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -78.003 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -61.174 tors. eta vs tors. theta energy: -86.650 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1103.948855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.948855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.045118 (E_RNA) where: Base-Base interactions energy: -786.128 where: short stacking energy: -331.671 Base-Backbone interact. energy: -1.902 local terms energy: -317.015563 where: bonds (distance) C4'-P energy: -66.694 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -85.843 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1027.825538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.825538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.294137 (E_RNA) where: Base-Base interactions energy: -695.914 where: short stacking energy: -283.576 Base-Backbone interact. energy: 0.712 local terms energy: -333.092271 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -74.194 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: 74 Temperature: 1.300000 Total energy: -992.421529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.421529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.428851 (E_RNA) where: Base-Base interactions energy: -702.081 where: short stacking energy: -280.038 Base-Backbone interact. energy: -0.233 local terms energy: -291.114978 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -68.739 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -912.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.428384 (E_RNA) where: Base-Base interactions energy: -626.721 where: short stacking energy: -263.186 Base-Backbone interact. energy: 0.119 local terms energy: -286.826293 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -61.313 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1386.350497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.350497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.900953 (E_RNA) where: Base-Base interactions energy: -949.298 where: short stacking energy: -426.097 Base-Backbone interact. energy: 0.239 local terms energy: -437.842194 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -91.360 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -127.584 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1328.659571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.659571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.614571 (E_RNA) where: Base-Base interactions energy: -931.254 where: short stacking energy: -398.055 Base-Backbone interact. energy: -0.347 local terms energy: -405.013963 where: bonds (distance) C4'-P energy: -65.946 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -91.314 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -125.720 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1274.466663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.466663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.803872 (E_RNA) where: Base-Base interactions energy: -876.656 where: short stacking energy: -385.720 Base-Backbone interact. energy: -0.881 local terms energy: -397.266575 where: bonds (distance) C4'-P energy: -76.387 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -114.458 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: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1221.623887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.623887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.064652 (E_RNA) where: Base-Base interactions energy: -835.607 where: short stacking energy: -361.415 Base-Backbone interact. energy: -1.981 local terms energy: -384.476774 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -108.780 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1190.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.350382 (E_RNA) where: Base-Base interactions energy: -817.127 where: short stacking energy: -375.557 Base-Backbone interact. energy: -0.426 local terms energy: -372.798283 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -69.006 flat angles C4'-P-C4' energy: -84.950 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -109.979 Dist. restrs. and SS energy: 0.173 (S_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: 75 Temperature: 1.150000 Total energy: -1126.398683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.398683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.554134 (E_RNA) where: Base-Base interactions energy: -792.302 where: short stacking energy: -327.095 Base-Backbone interact. energy: 0.733 local terms energy: -334.985097 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: 0.155 (S_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: 75 Temperature: 1.200000 Total energy: -1097.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.406647 (E_RNA) where: Base-Base interactions energy: -766.039 where: short stacking energy: -326.970 Base-Backbone interact. energy: 3.133 local terms energy: -335.500810 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -80.851 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1044.748317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.748317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.292166 (E_RNA) where: Base-Base interactions energy: -708.730 where: short stacking energy: -292.793 Base-Backbone interact. energy: -0.249 local terms energy: -336.313224 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -81.271 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -985.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.922436 (E_RNA) where: Base-Base interactions energy: -672.535 where: short stacking energy: -290.706 Base-Backbone interact. energy: -0.772 local terms energy: -313.616001 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -72.301 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -945.444376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.444376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.917531 (E_RNA) where: Base-Base interactions energy: -654.796 where: short stacking energy: -266.069 Base-Backbone interact. energy: -1.891 local terms energy: -290.230055 where: bonds (distance) C4'-P energy: -64.160 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -57.542 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1374.828430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.828430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.134996 (E_RNA) where: Base-Base interactions energy: -944.511 where: short stacking energy: -418.320 Base-Backbone interact. energy: -1.239 local terms energy: -429.384964 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: -127.947 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1342.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.380214 (E_RNA) where: Base-Base interactions energy: -942.902 where: short stacking energy: -421.151 Base-Backbone interact. energy: 1.057 local terms energy: -408.535419 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -120.688 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1267.023181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.023181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.285902 (E_RNA) where: Base-Base interactions energy: -856.916 where: short stacking energy: -381.085 Base-Backbone interact. energy: -0.219 local terms energy: -410.150287 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -86.019 flat angles P-C4'-P energy: -61.560 tors. eta vs tors. theta energy: -116.661 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1252.231052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.231052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.582447 (E_RNA) where: Base-Base interactions energy: -856.767 where: short stacking energy: -378.302 Base-Backbone interact. energy: -0.511 local terms energy: -395.304251 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -80.820 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -113.722 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1176.976526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.561548 (E_RNA) where: Base-Base interactions energy: -815.626 where: short stacking energy: -342.260 Base-Backbone interact. energy: -0.382 local terms energy: -361.553258 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -96.308 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1153.964073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.964073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.251910 (E_RNA) where: Base-Base interactions energy: -795.404 where: short stacking energy: -354.228 Base-Backbone interact. energy: -0.814 local terms energy: -359.034648 where: bonds (distance) C4'-P energy: -67.282 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -95.967 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1084.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.149863 (E_RNA) where: Base-Base interactions energy: -736.253 where: short stacking energy: -316.502 Base-Backbone interact. energy: -0.228 local terms energy: -349.668521 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -92.336 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1017.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.622319 (E_RNA) where: Base-Base interactions energy: -702.874 where: short stacking energy: -294.807 Base-Backbone interact. energy: 0.853 local terms energy: -316.601649 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -69.948 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -977.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.834887 (E_RNA) where: Base-Base interactions energy: -673.250 where: short stacking energy: -274.374 Base-Backbone interact. energy: -3.440 local terms energy: -301.144466 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -68.260 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -898.775716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.775716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.751510 (E_RNA) where: Base-Base interactions energy: -608.592 where: short stacking energy: -256.070 Base-Backbone interact. energy: 0.623 local terms energy: -292.783135 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1363.238175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.238175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.687085 (E_RNA) where: Base-Base interactions energy: -945.203 where: short stacking energy: -428.421 Base-Backbone interact. energy: -0.429 local terms energy: -418.054605 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -126.627 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1342.266691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.266691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.628872 (E_RNA) where: Base-Base interactions energy: -931.332 where: short stacking energy: -394.844 Base-Backbone interact. energy: -0.513 local terms energy: -415.784112 where: bonds (distance) C4'-P energy: -80.957 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -83.230 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -121.341 Dist. restrs. and SS energy: 5.362 (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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1293.572682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.572682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.063936 (E_RNA) where: Base-Base interactions energy: -886.659 where: short stacking energy: -399.756 Base-Backbone interact. energy: -0.259 local terms energy: -407.145443 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -84.353 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -125.176 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1216.535105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.535105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.301946 (E_RNA) where: Base-Base interactions energy: -832.041 where: short stacking energy: -381.844 Base-Backbone interact. energy: -0.941 local terms energy: -384.320384 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -114.561 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1159.942449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.942449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.176208 (E_RNA) where: Base-Base interactions energy: -818.489 where: short stacking energy: -352.587 Base-Backbone interact. energy: 1.286 local terms energy: -342.972583 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -70.401 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -86.586 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1132.292704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.292704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.645174 (E_RNA) where: Base-Base interactions energy: -770.040 where: short stacking energy: -322.427 Base-Backbone interact. energy: -2.597 local terms energy: -360.007542 where: bonds (distance) C4'-P energy: -69.258 bonds (distance) P-C4' energy: -75.317 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -91.819 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1121.754088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.754088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.949085 (E_RNA) where: Base-Base interactions energy: -778.630 where: short stacking energy: -310.666 Base-Backbone interact. energy: 0.096 local terms energy: -343.414679 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -96.271 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1009.474339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.474339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.736084 (E_RNA) where: Base-Base interactions energy: -686.075 where: short stacking energy: -289.871 Base-Backbone interact. energy: -1.678 local terms energy: -322.983685 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -73.357 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1012.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.034259 (E_RNA) where: Base-Base interactions energy: -702.922 where: short stacking energy: -290.915 Base-Backbone interact. energy: -0.683 local terms energy: -309.429424 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -80.528 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -934.347256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.347256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.265935 (E_RNA) where: Base-Base interactions energy: -623.605 where: short stacking energy: -251.672 Base-Backbone interact. energy: -1.862 local terms energy: -309.798257 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1376.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.893545 (E_RNA) where: Base-Base interactions energy: -939.716 where: short stacking energy: -426.884 Base-Backbone interact. energy: 2.135 local terms energy: -439.312282 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -85.584 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -132.868 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1347.982088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.982088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.546398 (E_RNA) where: Base-Base interactions energy: -927.532 where: short stacking energy: -405.942 Base-Backbone interact. energy: -0.327 local terms energy: -426.687474 where: bonds (distance) C4'-P energy: -80.507 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -124.216 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1304.465899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.465899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.877566 (E_RNA) where: Base-Base interactions energy: -904.275 where: short stacking energy: -400.814 Base-Backbone interact. energy: 1.017 local terms energy: -401.619993 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -125.268 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1250.183792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.183792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.367203 (E_RNA) where: Base-Base interactions energy: -871.430 where: short stacking energy: -374.294 Base-Backbone interact. energy: -0.506 local terms energy: -379.431119 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -89.704 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -102.156 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1170.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.487660 (E_RNA) where: Base-Base interactions energy: -801.983 where: short stacking energy: -346.343 Base-Backbone interact. energy: -1.109 local terms energy: -368.395243 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -97.042 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1121.593062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.593062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.177375 (E_RNA) where: Base-Base interactions energy: -784.749 where: short stacking energy: -349.728 Base-Backbone interact. energy: -1.284 local terms energy: -336.144663 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -97.511 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1115.367321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.367321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.694449 (E_RNA) where: Base-Base interactions energy: -777.198 where: short stacking energy: -319.026 Base-Backbone interact. energy: 0.608 local terms energy: -339.104439 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -90.683 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1013.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.148928 (E_RNA) where: Base-Base interactions energy: -690.577 where: short stacking energy: -292.291 Base-Backbone interact. energy: 2.277 local terms energy: -325.849400 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -77.388 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: 78 Temperature: 1.300000 Total energy: -989.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.082965 (E_RNA) where: Base-Base interactions energy: -682.599 where: short stacking energy: -270.204 Base-Backbone interact. energy: -3.312 local terms energy: -304.171332 where: bonds (distance) C4'-P energy: -73.823 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -67.515 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -909.015805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.015805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.422909 (E_RNA) where: Base-Base interactions energy: -634.769 where: short stacking energy: -263.525 Base-Backbone interact. energy: -1.135 local terms energy: -273.519354 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1381.153603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.153603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.550677 (E_RNA) where: Base-Base interactions energy: -948.728 where: short stacking energy: -433.468 Base-Backbone interact. energy: -1.927 local terms energy: -430.895370 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -91.251 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -131.729 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1334.365611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.365611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.922730 (E_RNA) where: Base-Base interactions energy: -916.427 where: short stacking energy: -412.762 Base-Backbone interact. energy: -1.767 local terms energy: -416.728367 where: bonds (distance) C4'-P energy: -75.710 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -73.567 tors. eta vs tors. theta energy: -123.302 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1287.365082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.365082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.049154 (E_RNA) where: Base-Base interactions energy: -886.924 where: short stacking energy: -395.474 Base-Backbone interact. energy: -1.699 local terms energy: -404.425625 where: bonds (distance) C4'-P energy: -77.557 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: 5.684 (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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1263.233240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.233240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.237445 (E_RNA) where: Base-Base interactions energy: -865.539 where: short stacking energy: -379.450 Base-Backbone interact. energy: 0.117 local terms energy: -398.814674 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -73.750 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -109.399 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1187.457393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.457393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.988684 (E_RNA) where: Base-Base interactions energy: -827.189 where: short stacking energy: -360.453 Base-Backbone interact. energy: -0.734 local terms energy: -360.065118 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -98.919 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1184.388431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.388431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.810996 (E_RNA) where: Base-Base interactions energy: -817.191 where: short stacking energy: -351.266 Base-Backbone interact. energy: -0.529 local terms energy: -367.090734 where: bonds (distance) C4'-P energy: -73.833 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -105.344 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1117.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.079182 (E_RNA) where: Base-Base interactions energy: -761.575 where: short stacking energy: -323.280 Base-Backbone interact. energy: -0.501 local terms energy: -356.003369 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -79.799 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -90.636 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1059.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.835073 (E_RNA) where: Base-Base interactions energy: -709.743 where: short stacking energy: -321.501 Base-Backbone interact. energy: -0.059 local terms energy: -350.033827 where: bonds (distance) C4'-P energy: -73.545 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -93.607 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -986.780433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.072823 (E_RNA) where: Base-Base interactions energy: -688.256 where: short stacking energy: -291.420 Base-Backbone interact. energy: -1.022 local terms energy: -297.795007 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.292 (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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -933.891224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.891224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.079860 (E_RNA) where: Base-Base interactions energy: -651.813 where: short stacking energy: -273.268 Base-Backbone interact. energy: -1.136 local terms energy: -282.130124 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -71.789 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -65.742 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1369.865750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.865750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.093586 (E_RNA) where: Base-Base interactions energy: -915.083 where: short stacking energy: -422.925 Base-Backbone interact. energy: -0.771 local terms energy: -454.238779 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -100.085 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -132.289 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1377.700551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.700551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.242865 (E_RNA) where: Base-Base interactions energy: -947.857 where: short stacking energy: -419.787 Base-Backbone interact. energy: -0.638 local terms energy: -429.747562 where: bonds (distance) C4'-P energy: -74.349 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -82.627 flat angles P-C4'-P energy: -67.785 tors. eta vs tors. theta energy: -133.645 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: 80 Temperature: 1.000000 Total energy: -1290.234415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.234415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.464541 (E_RNA) where: Base-Base interactions energy: -908.193 where: short stacking energy: -407.766 Base-Backbone interact. energy: -1.294 local terms energy: -386.976847 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -79.479 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -115.472 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1245.338718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.338718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.874380 (E_RNA) where: Base-Base interactions energy: -851.078 where: short stacking energy: -369.596 Base-Backbone interact. energy: -0.723 local terms energy: -394.072833 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -89.060 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -114.254 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1185.840798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.840798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.292560 (E_RNA) where: Base-Base interactions energy: -816.298 where: short stacking energy: -354.777 Base-Backbone interact. energy: 4.081 local terms energy: -374.075682 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -54.321 tors. eta vs tors. theta energy: -109.312 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1124.310282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.310282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.336979 (E_RNA) where: Base-Base interactions energy: -776.499 where: short stacking energy: -333.928 Base-Backbone interact. energy: -0.264 local terms energy: -348.573599 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -79.482 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -93.027 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1128.897416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.897416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.830270 (E_RNA) where: Base-Base interactions energy: -785.317 where: short stacking energy: -339.245 Base-Backbone interact. energy: -0.760 local terms energy: -343.753407 where: bonds (distance) C4'-P energy: -71.865 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -89.855 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1036.103366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.103366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.565193 (E_RNA) where: Base-Base interactions energy: -716.714 where: short stacking energy: -290.773 Base-Backbone interact. energy: -1.135 local terms energy: -318.716088 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -80.863 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: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -980.103896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.103896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.463645 (E_RNA) where: Base-Base interactions energy: -678.575 where: short stacking energy: -280.412 Base-Backbone interact. energy: -0.192 local terms energy: -301.697185 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -69.332 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -960.045196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.045196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.729298 (E_RNA) where: Base-Base interactions energy: -659.349 where: short stacking energy: -273.871 Base-Backbone interact. energy: -1.694 local terms energy: -299.686463 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -68.857 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1374.632729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.632729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.894021 (E_RNA) where: Base-Base interactions energy: -934.706 where: short stacking energy: -426.272 Base-Backbone interact. energy: -1.198 local terms energy: -438.990593 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -82.163 flat angles C4'-P-C4' energy: -86.805 flat angles P-C4'-P energy: -74.949 tors. eta vs tors. theta energy: -126.637 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1343.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.393559 (E_RNA) where: Base-Base interactions energy: -937.287 where: short stacking energy: -399.354 Base-Backbone interact. energy: -0.655 local terms energy: -406.452020 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -120.769 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1277.872370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.872370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.450083 (E_RNA) where: Base-Base interactions energy: -867.444 where: short stacking energy: -404.652 Base-Backbone interact. energy: -0.692 local terms energy: -415.313666 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -82.407 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -123.071 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1258.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.754369 (E_RNA) where: Base-Base interactions energy: -852.241 where: short stacking energy: -387.263 Base-Backbone interact. energy: -2.483 local terms energy: -404.029999 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -81.614 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -113.872 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1179.227070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.227070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.447882 (E_RNA) where: Base-Base interactions energy: -820.644 where: short stacking energy: -336.058 Base-Backbone interact. energy: 2.165 local terms energy: -360.969245 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -75.532 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -59.531 tors. eta vs tors. theta energy: -90.427 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1128.292722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.292722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.675271 (E_RNA) where: Base-Base interactions energy: -760.802 where: short stacking energy: -329.232 Base-Backbone interact. energy: -0.448 local terms energy: -367.424925 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -95.302 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1088.686583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.686583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.420446 (E_RNA) where: Base-Base interactions energy: -740.847 where: short stacking energy: -312.252 Base-Backbone interact. energy: 0.639 local terms energy: -349.212630 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -77.606 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1014.744527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.744527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.456198 (E_RNA) where: Base-Base interactions energy: -704.624 where: short stacking energy: -295.593 Base-Backbone interact. energy: -1.826 local terms energy: -310.006575 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -84.470 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -964.421337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.421337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.432901 (E_RNA) where: Base-Base interactions energy: -664.814 where: short stacking energy: -274.378 Base-Backbone interact. energy: -0.113 local terms energy: -300.505993 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -62.749 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -936.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.168393 (E_RNA) where: Base-Base interactions energy: -667.132 where: short stacking energy: -276.944 Base-Backbone interact. energy: 0.089 local terms energy: -270.126271 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -67.725 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1386.880492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.880492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.209919 (E_RNA) where: Base-Base interactions energy: -946.557 where: short stacking energy: -428.945 Base-Backbone interact. energy: -1.278 local terms energy: -439.374584 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -77.947 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -134.525 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1349.190411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.190411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.644329 (E_RNA) where: Base-Base interactions energy: -916.202 where: short stacking energy: -414.953 Base-Backbone interact. energy: -1.084 local terms energy: -432.358277 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -90.856 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -123.480 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1291.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.191347 (E_RNA) where: Base-Base interactions energy: -894.043 where: short stacking energy: -412.633 Base-Backbone interact. energy: 0.195 local terms energy: -398.342965 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -88.850 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -114.055 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1273.525593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.525593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.148609 (E_RNA) where: Base-Base interactions energy: -879.284 where: short stacking energy: -403.848 Base-Backbone interact. energy: -0.571 local terms energy: -401.293996 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -54.489 tors. eta vs tors. theta energy: -120.767 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1196.872796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.872796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.742680 (E_RNA) where: Base-Base interactions energy: -823.112 where: short stacking energy: -358.969 Base-Backbone interact. energy: -1.302 local terms energy: -373.328766 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -112.328 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1102.833306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.833306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.176850 (E_RNA) where: Base-Base interactions energy: -765.839 where: short stacking energy: -331.659 Base-Backbone interact. energy: -0.369 local terms energy: -336.969776 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -74.731 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1071.303641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.303641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.283828 (E_RNA) where: Base-Base interactions energy: -731.021 where: short stacking energy: -306.090 Base-Backbone interact. energy: -3.024 local terms energy: -338.238938 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -85.115 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1076.743908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.743908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.667673 (E_RNA) where: Base-Base interactions energy: -736.517 where: short stacking energy: -312.115 Base-Backbone interact. energy: 1.451 local terms energy: -342.601616 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -77.679 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -84.309 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -997.151783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.151783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.936366 (E_RNA) where: Base-Base interactions energy: -705.130 where: short stacking energy: -303.452 Base-Backbone interact. energy: 0.430 local terms energy: -293.236245 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -82.904 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: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -960.156703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.156703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.643758 (E_RNA) where: Base-Base interactions energy: -660.105 where: short stacking energy: -261.304 Base-Backbone interact. energy: -0.975 local terms energy: -299.563237 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -71.433 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -57.502 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1365.503294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.503294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.642907 (E_RNA) where: Base-Base interactions energy: -940.123 where: short stacking energy: -420.147 Base-Backbone interact. energy: -0.908 local terms energy: -424.611903 where: bonds (distance) C4'-P energy: -74.913 bonds (distance) P-C4' energy: -79.844 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -124.363 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1309.635112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.635112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.876913 (E_RNA) where: Base-Base interactions energy: -906.593 where: short stacking energy: -407.654 Base-Backbone interact. energy: -0.255 local terms energy: -403.028124 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -123.440 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1256.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.140885 (E_RNA) where: Base-Base interactions energy: -854.566 where: short stacking energy: -377.537 Base-Backbone interact. energy: -0.238 local terms energy: -402.337280 where: bonds (distance) C4'-P energy: -80.422 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -87.839 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -110.627 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1281.506004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.506004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.809282 (E_RNA) where: Base-Base interactions energy: -892.868 where: short stacking energy: -409.173 Base-Backbone interact. energy: -0.769 local terms energy: -393.172658 where: bonds (distance) C4'-P energy: -73.185 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -116.175 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1204.619740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.619740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.245987 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -363.028 Base-Backbone interact. energy: 0.371 local terms energy: -394.109386 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -61.984 tors. eta vs tors. theta energy: -103.257 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1101.598219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.598219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.392399 (E_RNA) where: Base-Base interactions energy: -767.090 where: short stacking energy: -341.704 Base-Backbone interact. energy: -0.777 local terms energy: -334.525645 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -70.106 flat angles C4'-P-C4' energy: -71.988 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -86.649 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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1079.990349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.990349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.749484 (E_RNA) where: Base-Base interactions energy: -762.666 where: short stacking energy: -316.212 Base-Backbone interact. energy: -1.222 local terms energy: -316.861193 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -80.939 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1087.936932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.936932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.326916 (E_RNA) where: Base-Base interactions energy: -753.282 where: short stacking energy: -324.524 Base-Backbone interact. energy: 0.063 local terms energy: -335.108099 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -88.828 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -992.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.233944 (E_RNA) where: Base-Base interactions energy: -677.752 where: short stacking energy: -290.527 Base-Backbone interact. energy: 0.202 local terms energy: -316.683509 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -76.994 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -931.705936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.705936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.286524 (E_RNA) where: Base-Base interactions energy: -647.176 where: short stacking energy: -269.338 Base-Backbone interact. energy: -0.328 local terms energy: -284.782445 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -60.770 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: 84 Temperature: 0.900000 Total energy: -1359.213231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.213231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.675829 (E_RNA) where: Base-Base interactions energy: -926.259 where: short stacking energy: -428.595 Base-Backbone interact. energy: -0.804 local terms energy: -432.613124 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -84.823 flat angles C4'-P-C4' energy: -93.096 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -128.196 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1320.834572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.834572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.194344 (E_RNA) where: Base-Base interactions energy: -889.016 where: short stacking energy: -395.038 Base-Backbone interact. energy: -0.401 local terms energy: -431.776867 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -82.951 flat angles C4'-P-C4' energy: -89.389 flat angles P-C4'-P energy: -70.863 tors. eta vs tors. theta energy: -120.119 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1294.965207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.965207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.635866 (E_RNA) where: Base-Base interactions energy: -903.383 where: short stacking energy: -407.410 Base-Backbone interact. energy: -1.038 local terms energy: -399.214465 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -122.649 Dist. restrs. and SS energy: 8.671 (S_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: 84 Temperature: 1.050000 Total energy: -1223.595187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.595187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.129883 (E_RNA) where: Base-Base interactions energy: -835.614 where: short stacking energy: -354.446 Base-Backbone interact. energy: -0.873 local terms energy: -387.643438 where: bonds (distance) C4'-P energy: -78.200 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -86.222 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -97.195 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1193.924738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.924738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.423882 (E_RNA) where: Base-Base interactions energy: -830.870 where: short stacking energy: -363.038 Base-Backbone interact. energy: 0.388 local terms energy: -363.941560 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -100.473 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1134.250975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.250975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.858974 (E_RNA) where: Base-Base interactions energy: -773.987 where: short stacking energy: -315.792 Base-Backbone interact. energy: -1.043 local terms energy: -359.828873 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -73.437 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -51.677 tors. eta vs tors. theta energy: -83.351 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1084.081043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.081043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.709562 (E_RNA) where: Base-Base interactions energy: -739.661 where: short stacking energy: -320.291 Base-Backbone interact. energy: -0.607 local terms energy: -344.441428 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -89.763 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1051.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.994900 (E_RNA) where: Base-Base interactions energy: -721.554 where: short stacking energy: -305.951 Base-Backbone interact. energy: -1.222 local terms energy: -331.218786 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1000.923042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.923042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.308558 (E_RNA) where: Base-Base interactions energy: -691.227 where: short stacking energy: -283.255 Base-Backbone interact. energy: -0.566 local terms energy: -311.515184 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -952.833561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.833561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.269644 (E_RNA) where: Base-Base interactions energy: -642.534 where: short stacking energy: -270.806 Base-Backbone interact. energy: 1.738 local terms energy: -313.473433 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -68.829 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1399.136331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.136331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.505375 (E_RNA) where: Base-Base interactions energy: -954.385 where: short stacking energy: -444.127 Base-Backbone interact. energy: -1.359 local terms energy: -443.761834 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -65.248 tors. eta vs tors. theta energy: -132.337 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1334.104680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.104680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.915482 (E_RNA) where: Base-Base interactions energy: -903.029 where: short stacking energy: -409.141 Base-Backbone interact. energy: -0.567 local terms energy: -431.319319 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -127.830 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1264.401786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.401786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.155620 (E_RNA) where: Base-Base interactions energy: -884.431 where: short stacking energy: -391.867 Base-Backbone interact. energy: -0.431 local terms energy: -385.293446 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -116.750 Dist. restrs. and SS energy: 5.754 (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: 85 Temperature: 1.050000 Total energy: -1211.108394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.108394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.701410 (E_RNA) where: Base-Base interactions energy: -839.595 where: short stacking energy: -355.922 Base-Backbone interact. energy: 0.245 local terms energy: -372.350710 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -67.930 flat angles C4'-P-C4' energy: -85.262 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -96.746 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1166.250670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.588767 (E_RNA) where: Base-Base interactions energy: -797.977 where: short stacking energy: -343.292 Base-Backbone interact. energy: -0.932 local terms energy: -367.679577 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: 0.338 (S_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: 85 Temperature: 1.150000 Total energy: -1118.750181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.750181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.120201 (E_RNA) where: Base-Base interactions energy: -777.149 where: short stacking energy: -345.691 Base-Backbone interact. energy: -0.731 local terms energy: -341.240080 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -79.161 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1063.501697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.501697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.001099 (E_RNA) where: Base-Base interactions energy: -724.363 where: short stacking energy: -302.145 Base-Backbone interact. energy: -1.480 local terms energy: -338.158400 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -80.755 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1028.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.702507 (E_RNA) where: Base-Base interactions energy: -706.640 where: short stacking energy: -289.687 Base-Backbone interact. energy: 0.037 local terms energy: -323.099042 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -69.164 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -69.979 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1005.656016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.292875 (E_RNA) where: Base-Base interactions energy: -696.275 where: short stacking energy: -291.577 Base-Backbone interact. energy: -0.111 local terms energy: -309.906968 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -77.149 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -72.419 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -954.597379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.597379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.981305 (E_RNA) where: Base-Base interactions energy: -666.218 where: short stacking energy: -280.387 Base-Backbone interact. energy: -0.510 local terms energy: -289.254055 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -68.393 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1374.239034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.239034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.738338 (E_RNA) where: Base-Base interactions energy: -974.203 where: short stacking energy: -441.715 Base-Backbone interact. energy: -1.424 local terms energy: -399.110899 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -131.806 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1326.330909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.330909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.586251 (E_RNA) where: Base-Base interactions energy: -906.983 where: short stacking energy: -412.216 Base-Backbone interact. energy: -0.358 local terms energy: -419.245686 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -89.861 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -125.726 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1242.801022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.801022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.362940 (E_RNA) where: Base-Base interactions energy: -838.258 where: short stacking energy: -373.774 Base-Backbone interact. energy: -0.769 local terms energy: -404.335103 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -89.245 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -106.267 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1244.969671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.969671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.469731 (E_RNA) where: Base-Base interactions energy: -871.233 where: short stacking energy: -365.681 Base-Backbone interact. energy: -1.125 local terms energy: -381.111226 where: bonds (distance) C4'-P energy: -71.690 bonds (distance) P-C4' energy: -77.589 flat angles C4'-P-C4' energy: -72.376 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -104.452 Dist. restrs. and SS energy: 8.500 (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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1192.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.736915 (E_RNA) where: Base-Base interactions energy: -824.277 where: short stacking energy: -349.171 Base-Backbone interact. energy: -0.978 local terms energy: -367.481291 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -90.733 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: 86 Temperature: 1.150000 Total energy: -1143.245684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.245684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.648279 (E_RNA) where: Base-Base interactions energy: -763.031 where: short stacking energy: -332.010 Base-Backbone interact. energy: 1.157 local terms energy: -381.773963 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -96.890 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1072.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.349750 (E_RNA) where: Base-Base interactions energy: -738.290 where: short stacking energy: -319.055 Base-Backbone interact. energy: -2.304 local terms energy: -331.756371 where: bonds (distance) C4'-P energy: -76.448 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -76.265 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -986.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.489568 (E_RNA) where: Base-Base interactions energy: -667.460 where: short stacking energy: -286.519 Base-Backbone interact. energy: -0.223 local terms energy: -319.806601 where: bonds (distance) C4'-P energy: -74.515 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -68.308 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -978.420102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.420102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.625359 (E_RNA) where: Base-Base interactions energy: -668.744 where: short stacking energy: -261.007 Base-Backbone interact. energy: 1.431 local terms energy: -312.311808 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -48.329 tors. eta vs tors. theta energy: -66.796 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -958.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.578439 (E_RNA) where: Base-Base interactions energy: -673.111 where: short stacking energy: -284.731 Base-Backbone interact. energy: -1.121 local terms energy: -284.346481 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -61.006 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1379.219187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.256424 (E_RNA) where: Base-Base interactions energy: -935.338 where: short stacking energy: -416.982 Base-Backbone interact. energy: -2.251 local terms energy: -442.667250 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -89.204 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -133.239 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1325.362160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.362160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.957007 (E_RNA) where: Base-Base interactions energy: -905.556 where: short stacking energy: -415.366 Base-Backbone interact. energy: -0.082 local terms energy: -420.318788 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -82.725 flat angles C4'-P-C4' energy: -81.942 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -135.843 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1283.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.043382 (E_RNA) where: Base-Base interactions energy: -891.823 where: short stacking energy: -387.010 Base-Backbone interact. energy: 0.334 local terms energy: -392.553739 where: bonds (distance) C4'-P energy: -79.296 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -81.260 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -112.808 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1263.257257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.257257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.692832 (E_RNA) where: Base-Base interactions energy: -867.602 where: short stacking energy: -381.751 Base-Backbone interact. energy: 0.940 local terms energy: -404.030866 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -112.619 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1189.882053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.882053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.294042 (E_RNA) where: Base-Base interactions energy: -816.006 where: short stacking energy: -355.928 Base-Backbone interact. energy: 0.616 local terms energy: -374.903677 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -79.964 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -107.358 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1164.018512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.018512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.470194 (E_RNA) where: Base-Base interactions energy: -808.697 where: short stacking energy: -357.894 Base-Backbone interact. energy: 0.367 local terms energy: -356.140169 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -103.290 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1056.630453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.630453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.105492 (E_RNA) where: Base-Base interactions energy: -720.319 where: short stacking energy: -299.710 Base-Backbone interact. energy: -1.313 local terms energy: -335.473498 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -75.699 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -79.281 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1024.926236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.926236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.413723 (E_RNA) where: Base-Base interactions energy: -694.552 where: short stacking energy: -292.154 Base-Backbone interact. energy: 2.392 local terms energy: -333.253908 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -87.958 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -996.711386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.711386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.782612 (E_RNA) where: Base-Base interactions energy: -695.161 where: short stacking energy: -297.016 Base-Backbone interact. energy: 0.203 local terms energy: -302.823912 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -71.583 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -75.520 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -952.148870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.674424 (E_RNA) where: Base-Base interactions energy: -656.994 where: short stacking energy: -286.324 Base-Backbone interact. energy: -0.343 local terms energy: -295.337249 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -73.564 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -67.801 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1388.675697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.675697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.328071 (E_RNA) where: Base-Base interactions energy: -939.957 where: short stacking energy: -428.159 Base-Backbone interact. energy: 0.298 local terms energy: -449.669984 where: bonds (distance) C4'-P energy: -76.379 bonds (distance) P-C4' energy: -83.362 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -130.945 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1353.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.592802 (E_RNA) where: Base-Base interactions energy: -949.284 where: short stacking energy: -405.950 Base-Backbone interact. energy: -1.361 local terms energy: -403.947295 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -80.503 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -117.173 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1287.298178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.298178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.330957 (E_RNA) where: Base-Base interactions energy: -870.471 where: short stacking energy: -396.170 Base-Backbone interact. energy: -0.003 local terms energy: -417.856783 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -88.509 flat angles P-C4'-P energy: -59.824 tors. eta vs tors. theta energy: -122.911 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1249.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.544889 (E_RNA) where: Base-Base interactions energy: -877.430 where: short stacking energy: -381.335 Base-Backbone interact. energy: 0.975 local terms energy: -379.089360 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -111.037 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1197.062844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.062844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.693445 (E_RNA) where: Base-Base interactions energy: -822.897 where: short stacking energy: -359.065 Base-Backbone interact. energy: -0.687 local terms energy: -374.109353 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -84.767 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -97.462 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1141.594381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.594381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.159932 (E_RNA) where: Base-Base interactions energy: -770.378 where: short stacking energy: -327.479 Base-Backbone interact. energy: 5.876 local terms energy: -377.658200 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -75.520 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -93.575 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: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1044.915369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.915369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.404015 (E_RNA) where: Base-Base interactions energy: -716.268 where: short stacking energy: -311.080 Base-Backbone interact. energy: -0.456 local terms energy: -328.680046 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -74.509 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1007.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.984209 (E_RNA) where: Base-Base interactions energy: -682.477 where: short stacking energy: -284.090 Base-Backbone interact. energy: 0.888 local terms energy: -327.395943 where: bonds (distance) C4'-P energy: -78.029 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -966.802677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.802677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.628936 (E_RNA) where: Base-Base interactions energy: -685.002 where: short stacking energy: -289.652 Base-Backbone interact. energy: 1.796 local terms energy: -284.422627 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -71.347 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -990.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.962500 (E_RNA) where: Base-Base interactions energy: -703.063 where: short stacking energy: -288.766 Base-Backbone interact. energy: -0.016 local terms energy: -287.883435 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -67.924 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1350.372633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.372633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.241092 (E_RNA) where: Base-Base interactions energy: -916.123 where: short stacking energy: -431.410 Base-Backbone interact. energy: -1.325 local terms energy: -433.792739 where: bonds (distance) C4'-P energy: -79.506 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -94.925 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -127.724 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1353.419972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.419972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.855433 (E_RNA) where: Base-Base interactions energy: -935.232 where: short stacking energy: -411.582 Base-Backbone interact. energy: -1.336 local terms energy: -417.287340 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -121.434 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1295.291883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.291883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.280372 (E_RNA) where: Base-Base interactions energy: -896.268 where: short stacking energy: -392.679 Base-Backbone interact. energy: -1.390 local terms energy: -398.622304 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -120.144 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1262.558648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.558648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.071321 (E_RNA) where: Base-Base interactions energy: -858.375 where: short stacking energy: -372.981 Base-Backbone interact. energy: -0.039 local terms energy: -410.657273 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -82.944 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1185.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.545946 (E_RNA) where: Base-Base interactions energy: -812.365 where: short stacking energy: -351.038 Base-Backbone interact. energy: -0.986 local terms energy: -373.195710 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -89.702 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -98.583 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1121.070915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.070915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.949171 (E_RNA) where: Base-Base interactions energy: -772.474 where: short stacking energy: -343.380 Base-Backbone interact. energy: -0.273 local terms energy: -349.202604 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -78.410 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -104.360 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1066.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.623833 (E_RNA) where: Base-Base interactions energy: -727.823 where: short stacking energy: -316.020 Base-Backbone interact. energy: -0.391 local terms energy: -339.410042 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -76.197 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -966.471809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.471809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.255053 (E_RNA) where: Base-Base interactions energy: -669.258 where: short stacking energy: -271.349 Base-Backbone interact. energy: -1.696 local terms energy: -296.300781 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -62.464 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -982.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.416410 (E_RNA) where: Base-Base interactions energy: -703.955 where: short stacking energy: -300.930 Base-Backbone interact. energy: -1.604 local terms energy: -277.857063 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -76.311 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -980.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.604336 (E_RNA) where: Base-Base interactions energy: -687.335 where: short stacking energy: -285.206 Base-Backbone interact. energy: 0.295 local terms energy: -294.564226 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -75.095 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1366.064812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.064812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.370558 (E_RNA) where: Base-Base interactions energy: -933.373 where: short stacking energy: -427.609 Base-Backbone interact. energy: -0.827 local terms energy: -432.170564 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -87.236 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -131.396 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1357.053746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.053746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.277788 (E_RNA) where: Base-Base interactions energy: -930.679 where: short stacking energy: -412.914 Base-Backbone interact. energy: -0.748 local terms energy: -425.850951 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -86.423 flat angles C4'-P-C4' energy: -82.885 flat angles P-C4'-P energy: -62.618 tors. eta vs tors. theta energy: -120.565 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1310.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.363987 (E_RNA) where: Base-Base interactions energy: -907.372 where: short stacking energy: -401.609 Base-Backbone interact. energy: 0.764 local terms energy: -410.755642 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -125.921 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1248.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.432977 (E_RNA) where: Base-Base interactions energy: -867.832 where: short stacking energy: -387.808 Base-Backbone interact. energy: 0.989 local terms energy: -382.590609 where: bonds (distance) C4'-P energy: -72.914 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -113.386 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1177.893507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.893507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.393445 (E_RNA) where: Base-Base interactions energy: -815.330 where: short stacking energy: -353.492 Base-Backbone interact. energy: -0.476 local terms energy: -362.586963 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -96.112 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: 90 Temperature: 1.150000 Total energy: -1140.692729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.692729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.107025 (E_RNA) where: Base-Base interactions energy: -798.621 where: short stacking energy: -331.513 Base-Backbone interact. energy: -0.365 local terms energy: -342.120891 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -75.564 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -97.421 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1066.176023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.176023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.767694 (E_RNA) where: Base-Base interactions energy: -741.814 where: short stacking energy: -316.259 Base-Backbone interact. energy: -0.053 local terms energy: -324.900955 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -79.932 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -978.190604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.190604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.877122 (E_RNA) where: Base-Base interactions energy: -670.372 where: short stacking energy: -277.663 Base-Backbone interact. energy: -1.026 local terms energy: -308.479185 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -79.237 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -988.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.670693 (E_RNA) where: Base-Base interactions energy: -667.241 where: short stacking energy: -279.271 Base-Backbone interact. energy: -2.017 local terms energy: -319.412883 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -80.584 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -72.175 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -957.914391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.914391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.073681 (E_RNA) where: Base-Base interactions energy: -660.852 where: short stacking energy: -269.620 Base-Backbone interact. energy: 0.201 local terms energy: -298.422151 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -61.394 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1357.820279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.820279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.271154 (E_RNA) where: Base-Base interactions energy: -931.216 where: short stacking energy: -442.604 Base-Backbone interact. energy: -1.897 local terms energy: -425.157816 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -130.350 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1343.903546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.903546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.997817 (E_RNA) where: Base-Base interactions energy: -943.040 where: short stacking energy: -403.979 Base-Backbone interact. energy: -0.787 local terms energy: -400.171368 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -113.504 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1308.570257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.570257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.205322 (E_RNA) where: Base-Base interactions energy: -925.808 where: short stacking energy: -383.033 Base-Backbone interact. energy: 0.992 local terms energy: -392.389817 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -112.054 Dist. restrs. and SS energy: 8.635 (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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1240.104581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.104581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.635299 (E_RNA) where: Base-Base interactions energy: -845.463 where: short stacking energy: -349.624 Base-Backbone interact. energy: -1.029 local terms energy: -394.143684 where: bonds (distance) C4'-P energy: -75.855 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -84.055 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -103.572 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: 91 Temperature: 1.100000 Total energy: -1185.755883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.755883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.118520 (E_RNA) where: Base-Base interactions energy: -817.271 where: short stacking energy: -364.762 Base-Backbone interact. energy: 1.569 local terms energy: -370.415705 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -83.423 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -99.958 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1099.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.699344 (E_RNA) where: Base-Base interactions energy: -752.959 where: short stacking energy: -325.504 Base-Backbone interact. energy: 0.453 local terms energy: -347.193365 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -87.796 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1122.718562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.718562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.263862 (E_RNA) where: Base-Base interactions energy: -785.852 where: short stacking energy: -330.214 Base-Backbone interact. energy: -0.356 local terms energy: -337.056297 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -75.784 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -90.321 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1017.740203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.740203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.332889 (E_RNA) where: Base-Base interactions energy: -697.662 where: short stacking energy: -280.370 Base-Backbone interact. energy: 0.109 local terms energy: -320.780166 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -68.673 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -960.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.280989 (E_RNA) where: Base-Base interactions energy: -656.886 where: short stacking energy: -268.559 Base-Backbone interact. energy: -0.705 local terms energy: -303.689953 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -62.405 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -965.869678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.869678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.973013 (E_RNA) where: Base-Base interactions energy: -666.984 where: short stacking energy: -276.263 Base-Backbone interact. energy: -2.866 local terms energy: -297.123723 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -61.944 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1374.371990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.371990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.811649 (E_RNA) where: Base-Base interactions energy: -944.385 where: short stacking energy: -414.053 Base-Backbone interact. energy: 1.205 local terms energy: -431.631940 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -83.630 flat angles C4'-P-C4' energy: -89.538 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -119.249 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1301.223640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.223640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.947035 (E_RNA) where: Base-Base interactions energy: -888.903 where: short stacking energy: -400.785 Base-Backbone interact. energy: -0.896 local terms energy: -412.148867 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -65.690 tors. eta vs tors. theta energy: -114.794 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1304.517223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.517223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.760745 (E_RNA) where: Base-Base interactions energy: -905.186 where: short stacking energy: -388.612 Base-Backbone interact. energy: 0.535 local terms energy: -409.109603 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -114.859 Dist. restrs. and SS energy: 9.244 (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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1253.431640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.431640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.973182 (E_RNA) where: Base-Base interactions energy: -852.111 where: short stacking energy: -379.286 Base-Backbone interact. energy: -2.525 local terms energy: -399.336790 where: bonds (distance) C4'-P energy: -78.120 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -117.172 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1151.400897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.400897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.509759 (E_RNA) where: Base-Base interactions energy: -782.402 where: short stacking energy: -330.560 Base-Backbone interact. energy: -0.873 local terms energy: -369.234433 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -75.493 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -96.708 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1106.868584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.868584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.307627 (E_RNA) where: Base-Base interactions energy: -780.561 where: short stacking energy: -328.664 Base-Backbone interact. energy: 5.277 local terms energy: -332.024224 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -73.863 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -90.876 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1117.673101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.673101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.211010 (E_RNA) where: Base-Base interactions energy: -779.436 where: short stacking energy: -298.937 Base-Backbone interact. energy: -0.814 local terms energy: -337.961605 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -83.171 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1026.022681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.022681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.645398 (E_RNA) where: Base-Base interactions energy: -696.855 where: short stacking energy: -302.119 Base-Backbone interact. energy: -0.562 local terms energy: -329.228432 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -70.938 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -82.586 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -957.420154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.420154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.734094 (E_RNA) where: Base-Base interactions energy: -661.792 where: short stacking energy: -266.520 Base-Backbone interact. energy: -0.511 local terms energy: -296.430850 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -63.321 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -958.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.721569 (E_RNA) where: Base-Base interactions energy: -661.810 where: short stacking energy: -271.104 Base-Backbone interact. energy: -1.647 local terms energy: -296.264425 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -64.381 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: 93 Temperature: 0.900000 Total energy: -1368.938057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.938057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.229116 (E_RNA) where: Base-Base interactions energy: -944.681 where: short stacking energy: -423.112 Base-Backbone interact. energy: -0.693 local terms energy: -423.854981 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -90.245 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -127.654 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1330.733016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.733016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.783828 (E_RNA) where: Base-Base interactions energy: -936.387 where: short stacking energy: -414.659 Base-Backbone interact. energy: 0.030 local terms energy: -400.426344 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -79.772 flat angles C4'-P-C4' energy: -87.564 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -113.676 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1284.298041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.298041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.988860 (E_RNA) where: Base-Base interactions energy: -881.589 where: short stacking energy: -411.158 Base-Backbone interact. energy: 1.537 local terms energy: -404.936809 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -91.156 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -117.175 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1260.825537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.825537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.376818 (E_RNA) where: Base-Base interactions energy: -874.502 where: short stacking energy: -383.819 Base-Backbone interact. energy: 0.359 local terms energy: -387.233931 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -114.174 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1159.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.184122 (E_RNA) where: Base-Base interactions energy: -800.764 where: short stacking energy: -354.275 Base-Backbone interact. energy: -1.232 local terms energy: -358.188131 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -83.302 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -99.315 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1139.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.920800 (E_RNA) where: Base-Base interactions energy: -784.957 where: short stacking energy: -347.637 Base-Backbone interact. energy: 0.638 local terms energy: -355.601340 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -99.256 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1035.028066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.028066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.296874 (E_RNA) where: Base-Base interactions energy: -735.610 where: short stacking energy: -301.585 Base-Backbone interact. energy: 2.121 local terms energy: -302.807939 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -75.608 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1052.786560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.786560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.975425 (E_RNA) where: Base-Base interactions energy: -738.281 where: short stacking energy: -310.784 Base-Backbone interact. energy: 0.517 local terms energy: -316.210874 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -78.740 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -995.385514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.512106 (E_RNA) where: Base-Base interactions energy: -679.265 where: short stacking energy: -271.726 Base-Backbone interact. energy: -1.503 local terms energy: -315.744459 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -67.069 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -976.707907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.707907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.744636 (E_RNA) where: Base-Base interactions energy: -683.462 where: short stacking energy: -295.567 Base-Backbone interact. energy: 1.061 local terms energy: -295.343319 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -84.069 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1356.035430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.429264 (E_RNA) where: Base-Base interactions energy: -925.118 where: short stacking energy: -413.359 Base-Backbone interact. energy: -1.611 local terms energy: -436.700906 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -82.801 flat angles C4'-P-C4' energy: -94.060 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -119.731 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1346.209043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.209043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.804296 (E_RNA) where: Base-Base interactions energy: -927.866 where: short stacking energy: -426.597 Base-Backbone interact. energy: -0.286 local terms energy: -418.653242 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -79.218 flat angles C4'-P-C4' energy: -83.065 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -133.587 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1270.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.748257 (E_RNA) where: Base-Base interactions energy: -878.718 where: short stacking energy: -392.232 Base-Backbone interact. energy: -0.322 local terms energy: -391.707910 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -115.194 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1245.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.246512 (E_RNA) where: Base-Base interactions energy: -842.569 where: short stacking energy: -370.478 Base-Backbone interact. energy: -0.784 local terms energy: -402.893656 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -102.862 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1172.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.484974 (E_RNA) where: Base-Base interactions energy: -799.070 where: short stacking energy: -340.726 Base-Backbone interact. energy: 4.555 local terms energy: -379.970107 where: bonds (distance) C4'-P energy: -76.091 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1153.775805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.775805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.486813 (E_RNA) where: Base-Base interactions energy: -799.360 where: short stacking energy: -361.705 Base-Backbone interact. energy: -0.322 local terms energy: -354.804208 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -76.424 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -103.641 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1067.691507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.691507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.464230 (E_RNA) where: Base-Base interactions energy: -732.996 where: short stacking energy: -317.309 Base-Backbone interact. energy: -1.013 local terms energy: -334.455765 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -91.963 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1028.212974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.212974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.801489 (E_RNA) where: Base-Base interactions energy: -722.732 where: short stacking energy: -307.134 Base-Backbone interact. energy: 0.487 local terms energy: -306.556123 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -83.624 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -66.617 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -984.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.498527 (E_RNA) where: Base-Base interactions energy: -677.358 where: short stacking energy: -287.827 Base-Backbone interact. energy: -1.486 local terms energy: -306.654682 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -72.544 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -950.331532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.331532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.972878 (E_RNA) where: Base-Base interactions energy: -643.510 where: short stacking energy: -261.876 Base-Backbone interact. energy: -1.058 local terms energy: -306.405476 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -66.609 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1360.469001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.469001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.621059 (E_RNA) where: Base-Base interactions energy: -934.060 where: short stacking energy: -427.424 Base-Backbone interact. energy: 1.398 local terms energy: -438.958607 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -85.606 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -128.146 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1352.010214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.010214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.482650 (E_RNA) where: Base-Base interactions energy: -924.041 where: short stacking energy: -428.993 Base-Backbone interact. energy: -0.166 local terms energy: -428.275530 where: bonds (distance) C4'-P energy: -81.641 bonds (distance) P-C4' energy: -74.103 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -131.808 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1278.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.537023 (E_RNA) where: Base-Base interactions energy: -879.303 where: short stacking energy: -384.733 Base-Backbone interact. energy: 0.943 local terms energy: -400.177339 where: bonds (distance) C4'-P energy: -72.304 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -79.064 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -112.946 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1218.891975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.698866 (E_RNA) where: Base-Base interactions energy: -836.446 where: short stacking energy: -335.397 Base-Backbone interact. energy: 0.005 local terms energy: -383.257178 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -80.293 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -64.524 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1220.085823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.085823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.426709 (E_RNA) where: Base-Base interactions energy: -846.960 where: short stacking energy: -364.942 Base-Backbone interact. energy: -1.001 local terms energy: -372.465711 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -110.136 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1122.402503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.402503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.163826 (E_RNA) where: Base-Base interactions energy: -779.795 where: short stacking energy: -327.734 Base-Backbone interact. energy: 1.589 local terms energy: -344.958336 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -83.637 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -87.676 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1092.655678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.655678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.724355 (E_RNA) where: Base-Base interactions energy: -736.782 where: short stacking energy: -312.936 Base-Backbone interact. energy: -1.223 local terms energy: -355.719709 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -71.242 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -92.239 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1047.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.994032 (E_RNA) where: Base-Base interactions energy: -728.659 where: short stacking energy: -298.625 Base-Backbone interact. energy: -1.522 local terms energy: -317.813732 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -72.258 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -960.110270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.110270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.367153 (E_RNA) where: Base-Base interactions energy: -669.633 where: short stacking energy: -283.400 Base-Backbone interact. energy: 2.017 local terms energy: -292.751096 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -64.548 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -951.870133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.870133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.488217 (E_RNA) where: Base-Base interactions energy: -638.235 where: short stacking energy: -263.352 Base-Backbone interact. energy: 0.688 local terms energy: -315.942079 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1392.088845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.088845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.919449 (E_RNA) where: Base-Base interactions energy: -970.572 where: short stacking energy: -445.939 Base-Backbone interact. energy: -0.451 local terms energy: -428.896750 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -88.930 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1337.040834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.040834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.163416 (E_RNA) where: Base-Base interactions energy: -917.961 where: short stacking energy: -433.127 Base-Backbone interact. energy: -0.176 local terms energy: -420.026086 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -126.265 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1284.974641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.974641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.462525 (E_RNA) where: Base-Base interactions energy: -884.315 where: short stacking energy: -407.226 Base-Backbone interact. energy: -0.656 local terms energy: -400.491761 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -63.062 tors. eta vs tors. theta energy: -118.826 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1226.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.748015 (E_RNA) where: Base-Base interactions energy: -831.742 where: short stacking energy: -384.221 Base-Backbone interact. energy: -0.215 local terms energy: -394.791537 where: bonds (distance) C4'-P energy: -79.930 bonds (distance) P-C4' energy: -74.948 flat angles C4'-P-C4' energy: -83.446 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -110.278 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1198.834355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.834355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.234514 (E_RNA) where: Base-Base interactions energy: -824.970 where: short stacking energy: -367.528 Base-Backbone interact. energy: -0.086 local terms energy: -374.178914 where: bonds (distance) C4'-P energy: -67.633 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -99.020 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1161.103486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.103486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.774029 (E_RNA) where: Base-Base interactions energy: -806.515 where: short stacking energy: -356.234 Base-Backbone interact. energy: -0.404 local terms energy: -355.855551 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -100.531 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1088.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.219425 (E_RNA) where: Base-Base interactions energy: -755.456 where: short stacking energy: -331.230 Base-Backbone interact. energy: -0.496 local terms energy: -333.267034 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -80.143 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -87.436 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1047.098605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.098605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.117357 (E_RNA) where: Base-Base interactions energy: -695.195 where: short stacking energy: -303.409 Base-Backbone interact. energy: 0.249 local terms energy: -353.171345 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -86.764 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -949.145828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.145828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.861653 (E_RNA) where: Base-Base interactions energy: -646.317 where: short stacking energy: -269.972 Base-Backbone interact. energy: -0.443 local terms energy: -303.102178 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -72.042 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -65.492 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -923.169596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.169596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.552917 (E_RNA) where: Base-Base interactions energy: -633.659 where: short stacking energy: -263.038 Base-Backbone interact. energy: 2.243 local terms energy: -293.136790 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1391.070513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.362576 (E_RNA) where: Base-Base interactions energy: -977.988 where: short stacking energy: -428.966 Base-Backbone interact. energy: -1.437 local terms energy: -421.937471 where: bonds (distance) C4'-P energy: -76.224 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -88.130 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -127.522 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1339.817604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.817604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.328061 (E_RNA) where: Base-Base interactions energy: -922.391 where: short stacking energy: -432.063 Base-Backbone interact. energy: -0.272 local terms energy: -417.664369 where: bonds (distance) C4'-P energy: -78.335 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -133.895 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1295.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.690768 (E_RNA) where: Base-Base interactions energy: -890.272 where: short stacking energy: -379.048 Base-Backbone interact. energy: -1.071 local terms energy: -405.347854 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -72.341 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -109.245 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1215.604779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.604779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.149784 (E_RNA) where: Base-Base interactions energy: -836.258 where: short stacking energy: -357.865 Base-Backbone interact. energy: -0.355 local terms energy: -379.536683 where: bonds (distance) C4'-P energy: -68.019 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -57.089 tors. eta vs tors. theta energy: -97.887 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1205.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.567975 (E_RNA) where: Base-Base interactions energy: -849.120 where: short stacking energy: -366.017 Base-Backbone interact. energy: -1.053 local terms energy: -356.395150 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -106.986 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1187.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.035478 (E_RNA) where: Base-Base interactions energy: -829.522 where: short stacking energy: -347.229 Base-Backbone interact. energy: -0.110 local terms energy: -359.403849 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -85.810 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -106.613 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1081.265970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.265970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.752350 (E_RNA) where: Base-Base interactions energy: -744.971 where: short stacking energy: -312.984 Base-Backbone interact. energy: 4.469 local terms energy: -341.250763 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -74.094 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -81.077 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -986.904869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.904869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.682760 (E_RNA) where: Base-Base interactions energy: -682.729 where: short stacking energy: -286.142 Base-Backbone interact. energy: 0.139 local terms energy: -305.092403 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -75.611 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1000.752422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.249985 (E_RNA) where: Base-Base interactions energy: -698.646 where: short stacking energy: -302.355 Base-Backbone interact. energy: -2.174 local terms energy: -301.429986 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -69.206 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -930.910793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.910793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.388132 (E_RNA) where: Base-Base interactions energy: -672.125 where: short stacking energy: -273.809 Base-Backbone interact. energy: 1.273 local terms energy: -260.536951 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -59.204 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1386.946003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.946003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.565160 (E_RNA) where: Base-Base interactions energy: -962.415 where: short stacking energy: -431.726 Base-Backbone interact. energy: 0.458 local terms energy: -431.607859 where: bonds (distance) C4'-P energy: -77.269 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -127.362 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1337.976939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.976939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.608462 (E_RNA) where: Base-Base interactions energy: -907.873 where: short stacking energy: -416.804 Base-Backbone interact. energy: 0.236 local terms energy: -430.972026 where: bonds (distance) C4'-P energy: -83.626 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -64.696 tors. eta vs tors. theta energy: -132.101 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1317.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.223422 (E_RNA) where: Base-Base interactions energy: -920.555 where: short stacking energy: -422.568 Base-Backbone interact. energy: 4.113 local terms energy: -400.781270 where: bonds (distance) C4'-P energy: -65.731 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -87.289 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -121.001 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1195.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.692982 (E_RNA) where: Base-Base interactions energy: -823.881 where: short stacking energy: -352.966 Base-Backbone interact. energy: -0.895 local terms energy: -370.917478 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -98.776 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1190.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.724143 (E_RNA) where: Base-Base interactions energy: -808.542 where: short stacking energy: -354.504 Base-Backbone interact. energy: -0.808 local terms energy: -381.373872 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -79.260 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -114.100 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1151.341430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.341430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.709715 (E_RNA) where: Base-Base interactions energy: -801.570 where: short stacking energy: -344.000 Base-Backbone interact. energy: -0.795 local terms energy: -349.344661 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -74.045 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -93.115 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1084.305953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.305953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.341689 (E_RNA) where: Base-Base interactions energy: -765.926 where: short stacking energy: -335.104 Base-Backbone interact. energy: 0.686 local terms energy: -320.101597 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -102.200 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1006.989129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.989129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.460729 (E_RNA) where: Base-Base interactions energy: -702.314 where: short stacking energy: -295.951 Base-Backbone interact. energy: 3.002 local terms energy: -308.148620 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -79.383 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -994.088077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.088077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.902853 (E_RNA) where: Base-Base interactions energy: -687.414 where: short stacking energy: -287.899 Base-Backbone interact. energy: 3.163 local terms energy: -310.652455 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -82.687 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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -942.110153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.861543 (E_RNA) where: Base-Base interactions energy: -652.524 where: short stacking energy: -257.320 Base-Backbone interact. energy: 5.218 local terms energy: -296.555267 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1397.169965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.169965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.928190 (E_RNA) where: Base-Base interactions energy: -971.824 where: short stacking energy: -433.858 Base-Backbone interact. energy: -1.088 local terms energy: -432.016133 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -89.820 flat angles P-C4'-P energy: -68.326 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1357.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.387454 (E_RNA) where: Base-Base interactions energy: -909.677 where: short stacking energy: -416.711 Base-Backbone interact. energy: -0.857 local terms energy: -447.853158 where: bonds (distance) C4'-P energy: -74.399 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -92.739 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -126.690 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1278.299745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.299745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.094048 (E_RNA) where: Base-Base interactions energy: -880.712 where: short stacking energy: -385.920 Base-Backbone interact. energy: -0.412 local terms energy: -398.969630 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -110.623 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1185.487003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.487003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.154514 (E_RNA) where: Base-Base interactions energy: -808.040 where: short stacking energy: -351.816 Base-Backbone interact. energy: -0.797 local terms energy: -377.316787 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -83.135 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -100.412 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1185.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.256086 (E_RNA) where: Base-Base interactions energy: -824.616 where: short stacking energy: -348.355 Base-Backbone interact. energy: -1.357 local terms energy: -360.283504 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -77.049 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -93.740 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1151.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.426523 (E_RNA) where: Base-Base interactions energy: -787.553 where: short stacking energy: -323.344 Base-Backbone interact. energy: 0.396 local terms energy: -364.269236 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -84.932 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -89.102 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1096.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.643395 (E_RNA) where: Base-Base interactions energy: -765.183 where: short stacking energy: -313.716 Base-Backbone interact. energy: -0.893 local terms energy: -330.567940 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -86.278 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1045.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.399773 (E_RNA) where: Base-Base interactions energy: -727.679 where: short stacking energy: -307.310 Base-Backbone interact. energy: -0.234 local terms energy: -317.487160 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -80.978 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1006.982167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.982167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.588523 (E_RNA) where: Base-Base interactions energy: -699.281 where: short stacking energy: -300.866 Base-Backbone interact. energy: 2.488 local terms energy: -310.796063 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -84.426 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -925.860715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.860715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.218656 (E_RNA) where: Base-Base interactions energy: -629.926 where: short stacking energy: -257.527 Base-Backbone interact. energy: -0.108 local terms energy: -297.185270 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1394.599787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.599787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.117061 (E_RNA) where: Base-Base interactions energy: -970.894 where: short stacking energy: -416.895 Base-Backbone interact. energy: -2.480 local terms energy: -429.742758 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -77.962 flat angles C4'-P-C4' energy: -90.955 flat angles P-C4'-P energy: -67.500 tors. eta vs tors. theta energy: -125.867 Dist. restrs. and SS energy: 8.517 (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: 100 Temperature: 0.950000 Total energy: -1361.969702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.969702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.375694 (E_RNA) where: Base-Base interactions energy: -934.371 where: short stacking energy: -438.518 Base-Backbone interact. energy: -0.564 local terms energy: -427.441048 where: bonds (distance) C4'-P energy: -70.427 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -67.563 tors. eta vs tors. theta energy: -130.424 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1275.906556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.906556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.513332 (E_RNA) where: Base-Base interactions energy: -883.900 where: short stacking energy: -394.793 Base-Backbone interact. energy: 0.033 local terms energy: -392.646480 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -87.111 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -114.358 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1222.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.719495 (E_RNA) where: Base-Base interactions energy: -840.999 where: short stacking energy: -368.713 Base-Backbone interact. energy: -0.847 local terms energy: -380.873738 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -85.931 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -101.813 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1187.905042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.905042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.903983 (E_RNA) where: Base-Base interactions energy: -818.444 where: short stacking energy: -365.259 Base-Backbone interact. energy: 1.312 local terms energy: -371.771653 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -78.432 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -99.917 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1156.727057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.727057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.454441 (E_RNA) where: Base-Base interactions energy: -791.641 where: short stacking energy: -347.030 Base-Backbone interact. energy: 1.016 local terms energy: -366.829945 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -78.393 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -107.203 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1088.681693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.681693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.281378 (E_RNA) where: Base-Base interactions energy: -756.081 where: short stacking energy: -313.301 Base-Backbone interact. energy: 0.318 local terms energy: -333.518217 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -86.079 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1039.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.690725 (E_RNA) where: Base-Base interactions energy: -708.272 where: short stacking energy: -297.240 Base-Backbone interact. energy: 1.788 local terms energy: -333.207275 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -80.665 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1001.849159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.849159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.339880 (E_RNA) where: Base-Base interactions energy: -691.440 where: short stacking energy: -280.566 Base-Backbone interact. energy: -0.540 local terms energy: -310.360167 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -79.672 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -948.659616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.659616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.224034 (E_RNA) where: Base-Base interactions energy: -647.150 where: short stacking energy: -264.376 Base-Backbone interact. energy: -0.043 local terms energy: -302.030496 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -63.154 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1382.219696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.219696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.726159 (E_RNA) where: Base-Base interactions energy: -963.767 where: short stacking energy: -433.704 Base-Backbone interact. energy: -1.463 local terms energy: -424.495520 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -92.148 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -128.224 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1331.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.144971 (E_RNA) where: Base-Base interactions energy: -904.745 where: short stacking energy: -421.402 Base-Backbone interact. energy: -0.456 local terms energy: -426.943989 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -128.956 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1299.681843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.681843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.813961 (E_RNA) where: Base-Base interactions energy: -926.900 where: short stacking energy: -410.407 Base-Backbone interact. energy: -1.090 local terms energy: -372.823540 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -118.116 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1240.816386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.816386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.237121 (E_RNA) where: Base-Base interactions energy: -860.943 where: short stacking energy: -384.187 Base-Backbone interact. energy: 1.687 local terms energy: -381.981686 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -78.728 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -108.512 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1178.791620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.791620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.184400 (E_RNA) where: Base-Base interactions energy: -821.789 where: short stacking energy: -342.443 Base-Backbone interact. energy: 1.515 local terms energy: -358.911301 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -59.901 tors. eta vs tors. theta energy: -96.642 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1139.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.737756 (E_RNA) where: Base-Base interactions energy: -798.485 where: short stacking energy: -339.227 Base-Backbone interact. energy: -1.199 local terms energy: -340.054539 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -86.981 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1130.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.762123 (E_RNA) where: Base-Base interactions energy: -783.943 where: short stacking energy: -324.783 Base-Backbone interact. energy: -0.640 local terms energy: -347.179273 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -96.795 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1047.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.845242 (E_RNA) where: Base-Base interactions energy: -711.489 where: short stacking energy: -299.524 Base-Backbone interact. energy: -0.663 local terms energy: -336.693265 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -987.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.685091 (E_RNA) where: Base-Base interactions energy: -691.699 where: short stacking energy: -291.162 Base-Backbone interact. energy: 0.937 local terms energy: -297.923237 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -70.734 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -959.334180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.334180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.158362 (E_RNA) where: Base-Base interactions energy: -651.843 where: short stacking energy: -285.255 Base-Backbone interact. energy: -1.445 local terms energy: -306.869660 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -70.485 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1386.074214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.074214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.734569 (E_RNA) where: Base-Base interactions energy: -971.591 where: short stacking energy: -423.911 Base-Backbone interact. energy: -0.808 local terms energy: -421.336036 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -86.986 flat angles P-C4'-P energy: -60.038 tors. eta vs tors. theta energy: -130.202 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1312.138792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.138792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.708451 (E_RNA) where: Base-Base interactions energy: -916.835 where: short stacking energy: -419.888 Base-Backbone interact. energy: -1.315 local terms energy: -394.557864 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -85.841 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -120.247 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1283.772212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.772212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.360247 (E_RNA) where: Base-Base interactions energy: -865.932 where: short stacking energy: -368.948 Base-Backbone interact. energy: -1.086 local terms energy: -417.341999 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -80.955 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -120.580 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: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1227.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.441917 (E_RNA) where: Base-Base interactions energy: -852.971 where: short stacking energy: -373.860 Base-Backbone interact. energy: 0.640 local terms energy: -376.110979 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -109.027 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1199.218065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.218065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.325607 (E_RNA) where: Base-Base interactions energy: -820.909 where: short stacking energy: -359.762 Base-Backbone interact. energy: -0.597 local terms energy: -378.820169 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -98.649 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1134.672941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.077516 (E_RNA) where: Base-Base interactions energy: -799.180 where: short stacking energy: -342.314 Base-Backbone interact. energy: -0.678 local terms energy: -335.219253 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -95.395 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1126.483361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.483361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.873682 (E_RNA) where: Base-Base interactions energy: -783.683 where: short stacking energy: -346.333 Base-Backbone interact. energy: -1.128 local terms energy: -342.062793 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -98.337 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1073.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.030375 (E_RNA) where: Base-Base interactions energy: -761.798 where: short stacking energy: -325.225 Base-Backbone interact. energy: -0.326 local terms energy: -311.905728 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -88.369 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1005.441347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.441347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.212195 (E_RNA) where: Base-Base interactions energy: -688.917 where: short stacking energy: -294.632 Base-Backbone interact. energy: -0.326 local terms energy: -316.969586 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -71.925 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -945.230487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.230487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.013102 (E_RNA) where: Base-Base interactions energy: -664.222 where: short stacking energy: -269.673 Base-Backbone interact. energy: -0.884 local terms energy: -280.907219 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -65.152 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1370.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.502140 (E_RNA) where: Base-Base interactions energy: -966.810 where: short stacking energy: -408.160 Base-Backbone interact. energy: -0.685 local terms energy: -411.007523 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -88.659 flat angles P-C4'-P energy: -61.712 tors. eta vs tors. theta energy: -116.025 Dist. restrs. and SS energy: 7.644 (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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1320.697023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.697023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.114865 (E_RNA) where: Base-Base interactions energy: -900.342 where: short stacking energy: -402.471 Base-Backbone interact. energy: -3.498 local terms energy: -417.274618 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -84.590 flat angles P-C4'-P energy: -64.548 tors. eta vs tors. theta energy: -114.244 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1272.863888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.863888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.511820 (E_RNA) where: Base-Base interactions energy: -865.089 where: short stacking energy: -383.441 Base-Backbone interact. energy: -1.357 local terms energy: -407.066005 where: bonds (distance) C4'-P energy: -79.750 bonds (distance) P-C4' energy: -78.215 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -112.251 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1212.611476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.611476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.459932 (E_RNA) where: Base-Base interactions energy: -833.434 where: short stacking energy: -372.167 Base-Backbone interact. energy: 1.705 local terms energy: -381.730264 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -82.093 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -60.987 tors. eta vs tors. theta energy: -102.289 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1204.021758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.021758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.969351 (E_RNA) where: Base-Base interactions energy: -818.129 where: short stacking energy: -352.031 Base-Backbone interact. energy: -0.574 local terms energy: -386.266236 where: bonds (distance) C4'-P energy: -76.759 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -105.089 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1161.782829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.782829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.523462 (E_RNA) where: Base-Base interactions energy: -810.121 where: short stacking energy: -348.572 Base-Backbone interact. energy: -1.452 local terms energy: -350.950425 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -59.725 tors. eta vs tors. theta energy: -95.112 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1101.606012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.606012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.617593 (E_RNA) where: Base-Base interactions energy: -747.578 where: short stacking energy: -319.175 Base-Backbone interact. energy: -0.453 local terms energy: -354.586468 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -92.141 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1053.595939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.595939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.279557 (E_RNA) where: Base-Base interactions energy: -734.766 where: short stacking energy: -293.003 Base-Backbone interact. energy: -0.696 local terms energy: -318.817344 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -77.959 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1023.838713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.838713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.217346 (E_RNA) where: Base-Base interactions energy: -691.154 where: short stacking energy: -280.419 Base-Backbone interact. energy: -1.158 local terms energy: -331.905655 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -88.457 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -950.796131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.596264 (E_RNA) where: Base-Base interactions energy: -639.757 where: short stacking energy: -264.391 Base-Backbone interact. energy: -1.895 local terms energy: -309.943944 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -59.703 tors. eta vs tors. theta energy: -64.951 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1350.463279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.463279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.727282 (E_RNA) where: Base-Base interactions energy: -958.599 where: short stacking energy: -405.407 Base-Backbone interact. energy: -0.550 local terms energy: -400.578350 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -109.584 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1304.219204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.219204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.733161 (E_RNA) where: Base-Base interactions energy: -890.364 where: short stacking energy: -392.226 Base-Backbone interact. energy: -2.082 local terms energy: -412.287107 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -88.830 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -115.496 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1273.951378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.289232 (E_RNA) where: Base-Base interactions energy: -885.806 where: short stacking energy: -387.133 Base-Backbone interact. energy: -0.025 local terms energy: -388.458499 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -106.876 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1225.397801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.397801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.249286 (E_RNA) where: Base-Base interactions energy: -850.534 where: short stacking energy: -354.350 Base-Backbone interact. energy: -0.605 local terms energy: -375.109303 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -100.596 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1184.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.127301 (E_RNA) where: Base-Base interactions energy: -800.279 where: short stacking energy: -342.531 Base-Backbone interact. energy: -0.640 local terms energy: -384.208226 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -76.497 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -103.091 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1145.913082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.913082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.325804 (E_RNA) where: Base-Base interactions energy: -790.451 where: short stacking energy: -333.320 Base-Backbone interact. energy: -1.170 local terms energy: -354.704903 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -95.446 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1068.569178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.569178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.400551 (E_RNA) where: Base-Base interactions energy: -732.336 where: short stacking energy: -331.288 Base-Backbone interact. energy: -0.180 local terms energy: -336.884108 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -82.509 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1059.329827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.329827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.313650 (E_RNA) where: Base-Base interactions energy: -713.191 where: short stacking energy: -297.798 Base-Backbone interact. energy: 3.616 local terms energy: -350.738497 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -75.603 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1016.737286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.737286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.729994 (E_RNA) where: Base-Base interactions energy: -702.054 where: short stacking energy: -285.124 Base-Backbone interact. energy: -0.388 local terms energy: -315.287480 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -76.330 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -954.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.145992 (E_RNA) where: Base-Base interactions energy: -654.042 where: short stacking energy: -266.204 Base-Backbone interact. energy: 3.438 local terms energy: -304.541946 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -65.281 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1356.590569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.590569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.554631 (E_RNA) where: Base-Base interactions energy: -937.489 where: short stacking energy: -401.171 Base-Backbone interact. energy: -1.323 local terms energy: -424.742860 where: bonds (distance) C4'-P energy: -84.876 bonds (distance) P-C4' energy: -71.621 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -63.632 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1338.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.931725 (E_RNA) where: Base-Base interactions energy: -916.586 where: short stacking energy: -407.947 Base-Backbone interact. energy: -0.128 local terms energy: -423.217152 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -90.689 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -60.207 tors. eta vs tors. theta energy: -116.953 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1287.391391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.391391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.759922 (E_RNA) where: Base-Base interactions energy: -864.991 where: short stacking energy: -388.964 Base-Backbone interact. energy: -0.706 local terms energy: -422.063641 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -121.243 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: 105 Temperature: 1.050000 Total energy: -1239.436632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.436632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.103122 (E_RNA) where: Base-Base interactions energy: -854.976 where: short stacking energy: -392.374 Base-Backbone interact. energy: -1.541 local terms energy: -383.586223 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -115.950 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1174.627244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.041935 (E_RNA) where: Base-Base interactions energy: -792.613 where: short stacking energy: -347.958 Base-Backbone interact. energy: 1.637 local terms energy: -384.066195 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -86.288 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -60.128 tors. eta vs tors. theta energy: -101.069 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1155.269133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.131725 (E_RNA) where: Base-Base interactions energy: -793.833 where: short stacking energy: -356.782 Base-Backbone interact. energy: 0.021 local terms energy: -362.319352 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -80.592 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -104.189 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1078.369871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.369871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.841962 (E_RNA) where: Base-Base interactions energy: -734.687 where: short stacking energy: -326.637 Base-Backbone interact. energy: 1.809 local terms energy: -345.964512 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -82.893 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1048.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.214710 (E_RNA) where: Base-Base interactions energy: -723.008 where: short stacking energy: -295.145 Base-Backbone interact. energy: -1.513 local terms energy: -324.693255 where: bonds (distance) C4'-P energy: -70.778 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -73.746 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1028.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.297190 (E_RNA) where: Base-Base interactions energy: -701.687 where: short stacking energy: -304.785 Base-Backbone interact. energy: -1.353 local terms energy: -326.256956 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -77.673 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -938.111912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.111912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.519151 (E_RNA) where: Base-Base interactions energy: -651.081 where: short stacking energy: -257.422 Base-Backbone interact. energy: -0.995 local terms energy: -286.442660 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1365.468288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.468288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.339255 (E_RNA) where: Base-Base interactions energy: -945.759 where: short stacking energy: -407.553 Base-Backbone interact. energy: -1.593 local terms energy: -424.987027 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -91.231 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -118.419 Dist. restrs. and SS energy: 6.871 (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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1307.266492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.266492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.090355 (E_RNA) where: Base-Base interactions energy: -894.064 where: short stacking energy: -391.717 Base-Backbone interact. energy: -0.409 local terms energy: -413.616995 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -76.722 flat angles C4'-P-C4' energy: -82.376 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -118.188 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1281.453688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.453688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.599966 (E_RNA) where: Base-Base interactions energy: -886.199 where: short stacking energy: -381.615 Base-Backbone interact. energy: -0.837 local terms energy: -394.563992 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -81.015 flat angles C4'-P-C4' energy: -86.488 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -110.728 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1212.503853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.115173 (E_RNA) where: Base-Base interactions energy: -841.251 where: short stacking energy: -365.099 Base-Backbone interact. energy: -0.768 local terms energy: -371.095516 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -101.712 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1204.562598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.562598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.990156 (E_RNA) where: Base-Base interactions energy: -834.603 where: short stacking energy: -341.339 Base-Backbone interact. energy: -0.709 local terms energy: -369.678604 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -96.264 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1162.420075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.420075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.667924 (E_RNA) where: Base-Base interactions energy: -793.409 where: short stacking energy: -346.742 Base-Backbone interact. energy: -0.596 local terms energy: -368.662834 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -97.036 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1058.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.442643 (E_RNA) where: Base-Base interactions energy: -731.377 where: short stacking energy: -310.590 Base-Backbone interact. energy: -1.280 local terms energy: -326.786540 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -87.475 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1009.777411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.777411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.420990 (E_RNA) where: Base-Base interactions energy: -698.999 where: short stacking energy: -291.366 Base-Backbone interact. energy: 0.245 local terms energy: -311.667059 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -68.940 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -75.370 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -979.976302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.976302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.946959 (E_RNA) where: Base-Base interactions energy: -677.055 where: short stacking energy: -293.687 Base-Backbone interact. energy: -1.371 local terms energy: -302.520230 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -73.407 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -968.696016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.696016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.363089 (E_RNA) where: Base-Base interactions energy: -686.072 where: short stacking energy: -279.849 Base-Backbone interact. energy: -0.989 local terms energy: -283.302026 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -65.414 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1370.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.037019 (E_RNA) where: Base-Base interactions energy: -937.352 where: short stacking energy: -426.070 Base-Backbone interact. energy: -0.958 local terms energy: -439.727096 where: bonds (distance) C4'-P energy: -81.487 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -125.087 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. 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: -1319.861247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.861247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.577302 (E_RNA) where: Base-Base interactions energy: -890.673 where: short stacking energy: -405.889 Base-Backbone interact. energy: -1.511 local terms energy: -428.393503 where: bonds (distance) C4'-P energy: -76.190 bonds (distance) P-C4' energy: -78.694 flat angles C4'-P-C4' energy: -90.381 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: -122.006 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1288.043376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.043376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.872003 (E_RNA) where: Base-Base interactions energy: -894.040 where: short stacking energy: -377.003 Base-Backbone interact. energy: 1.995 local terms energy: -396.827121 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -109.496 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1238.481225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.481225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.097761 (E_RNA) where: Base-Base interactions energy: -845.370 where: short stacking energy: -373.890 Base-Backbone interact. energy: -0.239 local terms energy: -393.488909 where: bonds (distance) C4'-P energy: -79.449 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -104.611 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1180.528887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.528887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.958827 (E_RNA) where: Base-Base interactions energy: -803.796 where: short stacking energy: -363.430 Base-Backbone interact. energy: -0.424 local terms energy: -376.739078 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -67.115 flat angles C4'-P-C4' energy: -90.118 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -109.489 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1075.867372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.867372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.215919 (E_RNA) where: Base-Base interactions energy: -750.009 where: short stacking energy: -319.335 Base-Backbone interact. energy: -0.499 local terms energy: -325.707494 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -75.194 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1114.167736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.167736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.578543 (E_RNA) where: Base-Base interactions energy: -766.362 where: short stacking energy: -327.964 Base-Backbone interact. energy: -0.967 local terms energy: -347.249594 where: bonds (distance) C4'-P energy: -70.011 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -86.051 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1056.081365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.081365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.070516 (E_RNA) where: Base-Base interactions energy: -727.553 where: short stacking energy: -291.579 Base-Backbone interact. energy: -1.012 local terms energy: -328.505446 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -79.208 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1011.234800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.234800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.795260 (E_RNA) where: Base-Base interactions energy: -712.087 where: short stacking energy: -303.947 Base-Backbone interact. energy: -0.701 local terms energy: -299.007295 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -78.478 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -951.222508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.222508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.767084 (E_RNA) where: Base-Base interactions energy: -667.290 where: short stacking energy: -271.101 Base-Backbone interact. energy: -1.878 local terms energy: -282.599412 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -71.383 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1367.812779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.812779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.994101 (E_RNA) where: Base-Base interactions energy: -943.869 where: short stacking energy: -422.342 Base-Backbone interact. energy: -0.285 local terms energy: -430.840376 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -85.181 flat angles C4'-P-C4' energy: -89.493 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -123.434 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1312.023737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.023737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.794810 (E_RNA) where: Base-Base interactions energy: -901.100 where: short stacking energy: -399.763 Base-Backbone interact. energy: -0.858 local terms energy: -410.836620 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -77.237 flat angles C4'-P-C4' energy: -86.049 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -115.289 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1286.075617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.075617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.485407 (E_RNA) where: Base-Base interactions energy: -894.403 where: short stacking energy: -386.509 Base-Backbone interact. energy: -1.834 local terms energy: -390.249206 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -83.818 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -106.809 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1228.975766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.975766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.882948 (E_RNA) where: Base-Base interactions energy: -845.808 where: short stacking energy: -370.162 Base-Backbone interact. energy: 0.017 local terms energy: -384.091378 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -79.934 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -58.409 tors. eta vs tors. theta energy: -109.829 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1213.650646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.650646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.246707 (E_RNA) where: Base-Base interactions energy: -830.917 where: short stacking energy: -382.756 Base-Backbone interact. energy: -0.655 local terms energy: -382.675053 where: bonds (distance) C4'-P energy: -72.968 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -88.876 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -109.704 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: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1110.056698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.056698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.280281 (E_RNA) where: Base-Base interactions energy: -762.978 where: short stacking energy: -328.080 Base-Backbone interact. energy: -1.343 local terms energy: -345.959234 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -88.186 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1140.814018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.814018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.756035 (E_RNA) where: Base-Base interactions energy: -780.318 where: short stacking energy: -338.044 Base-Backbone interact. energy: -0.575 local terms energy: -360.863343 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -96.312 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1079.908602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.908602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.289125 (E_RNA) where: Base-Base interactions energy: -761.593 where: short stacking energy: -316.956 Base-Backbone interact. energy: -0.703 local terms energy: -318.992706 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -78.858 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -974.528193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.528193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.219917 (E_RNA) where: Base-Base interactions energy: -662.854 where: short stacking energy: -288.286 Base-Backbone interact. energy: -0.602 local terms energy: -311.763430 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -67.113 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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -981.309494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.309494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.490532 (E_RNA) where: Base-Base interactions energy: -702.241 where: short stacking energy: -289.992 Base-Backbone interact. energy: 0.762 local terms energy: -281.011352 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -59.032 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1343.617070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.617070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.529687 (E_RNA) where: Base-Base interactions energy: -935.905 where: short stacking energy: -411.810 Base-Backbone interact. energy: -1.078 local terms energy: -414.546561 where: bonds (distance) C4'-P energy: -70.921 bonds (distance) P-C4' energy: -79.828 flat angles C4'-P-C4' energy: -87.447 flat angles P-C4'-P energy: -57.808 tors. eta vs tors. theta energy: -118.542 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1345.478035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.478035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.943373 (E_RNA) where: Base-Base interactions energy: -929.612 where: short stacking energy: -411.946 Base-Backbone interact. energy: -1.118 local terms energy: -415.212732 where: bonds (distance) C4'-P energy: -78.101 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -119.899 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1314.690285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.690285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.599123 (E_RNA) where: Base-Base interactions energy: -914.749 where: short stacking energy: -420.908 Base-Backbone interact. energy: 0.035 local terms energy: -400.884993 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -126.354 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1224.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.289369 (E_RNA) where: Base-Base interactions energy: -838.940 where: short stacking energy: -380.121 Base-Backbone interact. energy: 0.445 local terms energy: -386.794413 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -109.053 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1198.633502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.370370 (E_RNA) where: Base-Base interactions energy: -825.584 where: short stacking energy: -349.789 Base-Backbone interact. energy: 0.078 local terms energy: -373.864118 where: bonds (distance) C4'-P energy: -70.377 bonds (distance) P-C4' energy: -73.815 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -57.496 tors. eta vs tors. theta energy: -89.067 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1154.181876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.181876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.547309 (E_RNA) where: Base-Base interactions energy: -788.527 where: short stacking energy: -340.270 Base-Backbone interact. energy: -0.764 local terms energy: -365.255859 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -71.305 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -100.815 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1104.801551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.801551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.722624 (E_RNA) where: Base-Base interactions energy: -783.329 where: short stacking energy: -331.182 Base-Backbone interact. energy: -0.953 local terms energy: -321.440661 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -78.342 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1059.108234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.656751 (E_RNA) where: Base-Base interactions energy: -727.327 where: short stacking energy: -298.386 Base-Backbone interact. energy: -0.916 local terms energy: -331.413613 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -86.006 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1006.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.814311 (E_RNA) where: Base-Base interactions energy: -711.653 where: short stacking energy: -293.761 Base-Backbone interact. energy: -1.002 local terms energy: -295.159759 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -67.763 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -963.547143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.547143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.482528 (E_RNA) where: Base-Base interactions energy: -660.199 where: short stacking energy: -273.193 Base-Backbone interact. energy: 4.336 local terms energy: -308.620230 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -69.127 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1378.638931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.638931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.488704 (E_RNA) where: Base-Base interactions energy: -975.336 where: short stacking energy: -430.764 Base-Backbone interact. energy: -1.043 local terms energy: -411.110130 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -115.347 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1306.570231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.570231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.187376 (E_RNA) where: Base-Base interactions energy: -912.691 where: short stacking energy: -389.725 Base-Backbone interact. energy: 0.839 local terms energy: -395.335146 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -109.172 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1295.704511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.704511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.935169 (E_RNA) where: Base-Base interactions energy: -898.110 where: short stacking energy: -394.225 Base-Backbone interact. energy: -1.578 local terms energy: -396.246976 where: bonds (distance) C4'-P energy: -64.856 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -88.559 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -118.061 Dist. restrs. and SS energy: 0.231 (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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1236.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.968662 (E_RNA) where: Base-Base interactions energy: -851.199 where: short stacking energy: -392.958 Base-Backbone interact. energy: 0.570 local terms energy: -386.340182 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -103.209 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1188.741520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.741520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.289481 (E_RNA) where: Base-Base interactions energy: -812.550 where: short stacking energy: -357.888 Base-Backbone interact. energy: -0.730 local terms energy: -376.009495 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -107.165 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1151.140076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.140076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.101623 (E_RNA) where: Base-Base interactions energy: -783.886 where: short stacking energy: -329.699 Base-Backbone interact. energy: -0.042 local terms energy: -368.174176 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -99.542 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1108.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.630173 (E_RNA) where: Base-Base interactions energy: -771.329 where: short stacking energy: -326.557 Base-Backbone interact. energy: -0.342 local terms energy: -337.959453 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -92.439 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1035.933286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.313169 (E_RNA) where: Base-Base interactions energy: -700.955 where: short stacking energy: -299.559 Base-Backbone interact. energy: 0.397 local terms energy: -335.755614 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -78.522 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -983.910209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.910209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.271760 (E_RNA) where: Base-Base interactions energy: -690.338 where: short stacking energy: -281.838 Base-Backbone interact. energy: 0.317 local terms energy: -294.249772 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -69.157 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -961.389687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.675521 (E_RNA) where: Base-Base interactions energy: -654.972 where: short stacking energy: -288.328 Base-Backbone interact. energy: -0.817 local terms energy: -306.886537 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -72.125 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1361.902402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.902402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.017926 (E_RNA) where: Base-Base interactions energy: -937.928 where: short stacking energy: -398.817 Base-Backbone interact. energy: -1.050 local terms energy: -431.040126 where: bonds (distance) C4'-P energy: -82.079 bonds (distance) P-C4' energy: -77.469 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -120.993 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1319.178789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.178789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.738443 (E_RNA) where: Base-Base interactions energy: -911.545 where: short stacking energy: -403.935 Base-Backbone interact. energy: -2.807 local terms energy: -405.386771 where: bonds (distance) C4'-P energy: -72.545 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -113.015 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1281.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.680356 (E_RNA) where: Base-Base interactions energy: -871.354 where: short stacking energy: -398.026 Base-Backbone interact. energy: -0.369 local terms energy: -409.957933 where: bonds (distance) C4'-P energy: -73.447 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -119.468 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1203.700594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.700594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.534285 (E_RNA) where: Base-Base interactions energy: -825.473 where: short stacking energy: -365.622 Base-Backbone interact. energy: -0.882 local terms energy: -378.179794 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -105.016 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1197.981893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.293232 (E_RNA) where: Base-Base interactions energy: -816.646 where: short stacking energy: -368.289 Base-Backbone interact. energy: 0.093 local terms energy: -381.740079 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -108.615 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1132.107671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.107671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.762113 (E_RNA) where: Base-Base interactions energy: -789.031 where: short stacking energy: -343.414 Base-Backbone interact. energy: -1.085 local terms energy: -342.645983 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -93.806 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1081.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.639851 (E_RNA) where: Base-Base interactions energy: -767.125 where: short stacking energy: -310.608 Base-Backbone interact. energy: -0.192 local terms energy: -314.322277 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -84.540 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1060.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.909373 (E_RNA) where: Base-Base interactions energy: -731.859 where: short stacking energy: -298.703 Base-Backbone interact. energy: -0.376 local terms energy: -329.674474 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -93.067 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1003.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.645353 (E_RNA) where: Base-Base interactions energy: -680.311 where: short stacking energy: -293.244 Base-Backbone interact. energy: -0.231 local terms energy: -324.102973 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -80.318 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -957.177047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.177047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.124590 (E_RNA) where: Base-Base interactions energy: -673.195 where: short stacking energy: -276.349 Base-Backbone interact. energy: 2.729 local terms energy: -287.659396 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -67.889 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1362.159486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.159486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.525678 (E_RNA) where: Base-Base interactions energy: -950.401 where: short stacking energy: -426.267 Base-Backbone interact. energy: -0.731 local terms energy: -420.393807 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -75.626 flat angles C4'-P-C4' energy: -87.562 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -116.867 Dist. restrs. and SS energy: 9.366 (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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1306.346916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.346916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.817631 (E_RNA) where: Base-Base interactions energy: -893.065 where: short stacking energy: -388.375 Base-Backbone interact. energy: -0.868 local terms energy: -412.884327 where: bonds (distance) C4'-P energy: -74.958 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -91.061 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -119.122 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1266.185420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.185420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.077180 (E_RNA) where: Base-Base interactions energy: -860.443 where: short stacking energy: -390.987 Base-Backbone interact. energy: -0.543 local terms energy: -406.091962 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -77.455 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -115.627 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1217.141052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.141052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.817482 (E_RNA) where: Base-Base interactions energy: -838.053 where: short stacking energy: -370.297 Base-Backbone interact. energy: 0.821 local terms energy: -380.584909 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -54.499 tors. eta vs tors. theta energy: -111.814 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1197.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.484423 (E_RNA) where: Base-Base interactions energy: -824.891 where: short stacking energy: -357.426 Base-Backbone interact. energy: -0.900 local terms energy: -371.693229 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -108.541 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1143.088536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.088536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.775800 (E_RNA) where: Base-Base interactions energy: -791.356 where: short stacking energy: -324.813 Base-Backbone interact. energy: 1.281 local terms energy: -353.700780 where: bonds (distance) C4'-P energy: -70.505 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -89.756 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1123.508051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.508051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.062094 (E_RNA) where: Base-Base interactions energy: -806.708 where: short stacking energy: -332.657 Base-Backbone interact. energy: 0.372 local terms energy: -317.726143 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -85.853 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1064.238778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.154879 (E_RNA) where: Base-Base interactions energy: -747.666 where: short stacking energy: -300.610 Base-Backbone interact. energy: -0.075 local terms energy: -317.413690 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -76.554 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -965.039427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.039427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.798656 (E_RNA) where: Base-Base interactions energy: -669.374 where: short stacking energy: -269.214 Base-Backbone interact. energy: -1.151 local terms energy: -295.273771 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -64.458 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -967.220503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.220503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.172039 (E_RNA) where: Base-Base interactions energy: -667.728 where: short stacking energy: -274.588 Base-Backbone interact. energy: -0.275 local terms energy: -300.169089 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -70.739 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1374.693257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.693257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.787739 (E_RNA) where: Base-Base interactions energy: -962.339 where: short stacking energy: -413.149 Base-Backbone interact. energy: -1.221 local terms energy: -420.227767 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -93.565 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1316.069861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.069861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.324504 (E_RNA) where: Base-Base interactions energy: -881.005 where: short stacking energy: -407.783 Base-Backbone interact. energy: -1.450 local terms energy: -433.869501 where: bonds (distance) C4'-P energy: -84.370 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -125.608 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1272.568568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.568568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.876025 (E_RNA) where: Base-Base interactions energy: -872.752 where: short stacking energy: -379.743 Base-Backbone interact. energy: -1.632 local terms energy: -398.492181 where: bonds (distance) C4'-P energy: -70.021 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -63.179 tors. eta vs tors. theta energy: -106.374 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1238.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.070120 (E_RNA) where: Base-Base interactions energy: -854.526 where: short stacking energy: -358.680 Base-Backbone interact. energy: -0.898 local terms energy: -383.646306 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -82.938 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -108.478 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1198.563816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.563816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.285998 (E_RNA) where: Base-Base interactions energy: -821.652 where: short stacking energy: -361.528 Base-Backbone interact. energy: -0.316 local terms energy: -377.317653 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -60.638 tors. eta vs tors. theta energy: -103.120 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: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1145.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.455552 (E_RNA) where: Base-Base interactions energy: -804.112 where: short stacking energy: -342.467 Base-Backbone interact. energy: -0.490 local terms energy: -341.854161 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -100.558 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1098.117772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.117772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.865157 (E_RNA) where: Base-Base interactions energy: -750.296 where: short stacking energy: -314.470 Base-Backbone interact. energy: -0.397 local terms energy: -348.171544 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -88.560 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1088.593417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.593417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.582664 (E_RNA) where: Base-Base interactions energy: -751.282 where: short stacking energy: -323.001 Base-Backbone interact. energy: -0.864 local terms energy: -337.437241 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -79.859 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -79.426 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -955.611387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.570571 (E_RNA) where: Base-Base interactions energy: -667.822 where: short stacking energy: -275.567 Base-Backbone interact. energy: 0.855 local terms energy: -289.603620 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -59.713 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -65.237 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -995.198737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.198737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.805811 (E_RNA) where: Base-Base interactions energy: -709.911 where: short stacking energy: -292.543 Base-Backbone interact. energy: -1.315 local terms energy: -284.579846 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -74.496 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1369.664236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.664236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.325954 (E_RNA) where: Base-Base interactions energy: -953.168 where: short stacking energy: -410.753 Base-Backbone interact. energy: -1.112 local terms energy: -424.046166 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -125.598 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1308.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.487182 (E_RNA) where: Base-Base interactions energy: -898.475 where: short stacking energy: -417.157 Base-Backbone interact. energy: 0.095 local terms energy: -410.106824 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -83.534 flat angles P-C4'-P energy: -67.587 tors. eta vs tors. theta energy: -122.740 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1257.273564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.273564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.789176 (E_RNA) where: Base-Base interactions energy: -861.932 where: short stacking energy: -380.002 Base-Backbone interact. energy: -0.374 local terms energy: -395.482805 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -82.657 flat angles C4'-P-C4' energy: -82.070 flat angles P-C4'-P energy: -57.397 tors. eta vs tors. theta energy: -106.694 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1222.864381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.864381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.589889 (E_RNA) where: Base-Base interactions energy: -851.635 where: short stacking energy: -377.584 Base-Backbone interact. energy: -1.678 local terms energy: -370.277314 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -107.487 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1188.710760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.710760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.321909 (E_RNA) where: Base-Base interactions energy: -815.705 where: short stacking energy: -340.422 Base-Backbone interact. energy: -0.870 local terms energy: -372.746615 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -103.483 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1150.260130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.260130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.614481 (E_RNA) where: Base-Base interactions energy: -803.445 where: short stacking energy: -338.797 Base-Backbone interact. energy: -1.018 local terms energy: -346.151592 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -72.972 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -87.930 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1098.304441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.304441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.790538 (E_RNA) where: Base-Base interactions energy: -738.838 where: short stacking energy: -315.801 Base-Backbone interact. energy: -0.791 local terms energy: -359.161980 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -80.764 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -86.490 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1071.898423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.898423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.113434 (E_RNA) where: Base-Base interactions energy: -740.151 where: short stacking energy: -304.209 Base-Backbone interact. energy: 1.420 local terms energy: -333.382415 where: bonds (distance) C4'-P energy: -66.664 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -68.470 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -76.579 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1024.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.281039 (E_RNA) where: Base-Base interactions energy: -714.279 where: short stacking energy: -298.448 Base-Backbone interact. energy: -1.500 local terms energy: -309.502139 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -73.886 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -932.776763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.776763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.523964 (E_RNA) where: Base-Base interactions energy: -642.230 where: short stacking energy: -267.447 Base-Backbone interact. energy: -1.992 local terms energy: -290.302711 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -55.918 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1368.944190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.944190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.069821 (E_RNA) where: Base-Base interactions energy: -945.524 where: short stacking energy: -421.306 Base-Backbone interact. energy: -1.546 local terms energy: -431.000356 where: bonds (distance) C4'-P energy: -77.304 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -88.847 flat angles P-C4'-P energy: -66.723 tors. eta vs tors. theta energy: -126.692 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1283.836831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.836831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.984103 (E_RNA) where: Base-Base interactions energy: -881.238 where: short stacking energy: -381.258 Base-Backbone interact. energy: -1.997 local terms energy: -401.749920 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -55.866 tors. eta vs tors. theta energy: -105.850 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1258.771953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.771953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.848374 (E_RNA) where: Base-Base interactions energy: -865.811 where: short stacking energy: -367.938 Base-Backbone interact. energy: -1.145 local terms energy: -392.891959 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -83.855 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -108.671 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1234.465406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.465406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.169589 (E_RNA) where: Base-Base interactions energy: -831.792 where: short stacking energy: -378.599 Base-Backbone interact. energy: -1.463 local terms energy: -401.914928 where: bonds (distance) C4'-P energy: -69.588 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -109.998 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1193.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.172620 (E_RNA) where: Base-Base interactions energy: -802.753 where: short stacking energy: -352.471 Base-Backbone interact. energy: -0.335 local terms energy: -391.084370 where: bonds (distance) C4'-P energy: -71.339 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -95.863 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1151.085125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.085125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.369823 (E_RNA) where: Base-Base interactions energy: -791.490 where: short stacking energy: -334.987 Base-Backbone interact. energy: 0.234 local terms energy: -360.114430 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -80.734 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -95.517 Dist. restrs. and SS energy: 0.285 (S_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: 115 Temperature: 1.200000 Total energy: -1110.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.707983 (E_RNA) where: Base-Base interactions energy: -763.979 where: short stacking energy: -335.322 Base-Backbone interact. energy: -0.321 local terms energy: -346.408433 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -91.139 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1091.523632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.523632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.071275 (E_RNA) where: Base-Base interactions energy: -760.042 where: short stacking energy: -304.376 Base-Backbone interact. energy: -2.212 local terms energy: -330.817141 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -77.387 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1012.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.725998 (E_RNA) where: Base-Base interactions energy: -688.611 where: short stacking energy: -279.283 Base-Backbone interact. energy: -0.949 local terms energy: -323.165909 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -72.607 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -960.868810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.868810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.683073 (E_RNA) where: Base-Base interactions energy: -625.681 where: short stacking energy: -257.191 Base-Backbone interact. energy: -1.519 local terms energy: -334.483246 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -71.957 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1346.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.618494 (E_RNA) where: Base-Base interactions energy: -939.675 where: short stacking energy: -410.844 Base-Backbone interact. energy: -1.685 local terms energy: -411.259150 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -70.230 flat angles C4'-P-C4' energy: -80.597 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -121.012 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. 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: -1289.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.369490 (E_RNA) where: Base-Base interactions energy: -902.768 where: short stacking energy: -391.078 Base-Backbone interact. energy: -0.768 local terms energy: -386.833782 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -103.242 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1273.442143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.442143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.908584 (E_RNA) where: Base-Base interactions energy: -880.409 where: short stacking energy: -388.899 Base-Backbone interact. energy: -0.913 local terms energy: -392.586627 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -88.391 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -116.408 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1236.731662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.731662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.040221 (E_RNA) where: Base-Base interactions energy: -864.297 where: short stacking energy: -381.857 Base-Backbone interact. energy: -1.337 local terms energy: -371.407038 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -73.290 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -109.190 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1202.007187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.007187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.191250 (E_RNA) where: Base-Base interactions energy: -822.678 where: short stacking energy: -350.605 Base-Backbone interact. energy: 2.636 local terms energy: -382.149091 where: bonds (distance) C4'-P energy: -74.104 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -103.190 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1151.874088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.874088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.439035 (E_RNA) where: Base-Base interactions energy: -804.983 where: short stacking energy: -352.832 Base-Backbone interact. energy: -0.169 local terms energy: -347.287327 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -97.953 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1092.606882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.606882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.214074 (E_RNA) where: Base-Base interactions energy: -756.993 where: short stacking energy: -309.160 Base-Backbone interact. energy: 0.109 local terms energy: -336.330622 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -71.318 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1068.983700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.983700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.301729 (E_RNA) where: Base-Base interactions energy: -749.269 where: short stacking energy: -324.109 Base-Backbone interact. energy: -0.922 local terms energy: -319.110539 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -80.845 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -961.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.706219 (E_RNA) where: Base-Base interactions energy: -646.619 where: short stacking energy: -284.398 Base-Backbone interact. energy: 3.239 local terms energy: -319.326230 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -79.335 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -975.550400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.550400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.389965 (E_RNA) where: Base-Base interactions energy: -643.069 where: short stacking energy: -273.047 Base-Backbone interact. energy: 0.260 local terms energy: -333.580315 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -78.728 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -81.262 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1370.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.869905 (E_RNA) where: Base-Base interactions energy: -942.547 where: short stacking energy: -414.436 Base-Backbone interact. energy: -1.208 local terms energy: -432.114790 where: bonds (distance) C4'-P energy: -82.192 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -127.745 Dist. restrs. and SS energy: 5.840 (S_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: 117 Temperature: 0.950000 Total energy: -1300.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.968297 (E_RNA) where: Base-Base interactions energy: -905.962 where: short stacking energy: -391.933 Base-Backbone interact. energy: -0.429 local terms energy: -394.578192 where: bonds (distance) C4'-P energy: -73.869 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -78.246 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -117.305 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1288.399344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.399344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.686371 (E_RNA) where: Base-Base interactions energy: -888.222 where: short stacking energy: -381.408 Base-Backbone interact. energy: 2.802 local terms energy: -403.265706 where: bonds (distance) C4'-P energy: -68.439 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -85.291 flat angles P-C4'-P energy: -61.896 tors. eta vs tors. theta energy: -117.447 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1228.128071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.128071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.602749 (E_RNA) where: Base-Base interactions energy: -836.384 where: short stacking energy: -379.003 Base-Backbone interact. energy: 1.994 local terms energy: -394.212485 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -114.459 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1193.190028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.601850 (E_RNA) where: Base-Base interactions energy: -830.512 where: short stacking energy: -364.440 Base-Backbone interact. energy: 0.027 local terms energy: -363.116434 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -84.215 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -101.967 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1113.125139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.125139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.089937 (E_RNA) where: Base-Base interactions energy: -796.705 where: short stacking energy: -348.244 Base-Backbone interact. energy: -0.060 local terms energy: -317.324866 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -92.052 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1085.535016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.535016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.995904 (E_RNA) where: Base-Base interactions energy: -745.405 where: short stacking energy: -322.495 Base-Backbone interact. energy: -0.636 local terms energy: -339.955115 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -84.998 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -976.933898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.933898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.059203 (E_RNA) where: Base-Base interactions energy: -665.860 where: short stacking energy: -283.147 Base-Backbone interact. energy: -0.616 local terms energy: -311.583692 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -69.495 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1014.369463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.369463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.632038 (E_RNA) where: Base-Base interactions energy: -691.363 where: short stacking energy: -281.443 Base-Backbone interact. energy: -0.183 local terms energy: -324.086079 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -86.134 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -956.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.327805 (E_RNA) where: Base-Base interactions energy: -662.943 where: short stacking energy: -270.766 Base-Backbone interact. energy: 1.565 local terms energy: -295.949296 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -76.003 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1336.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.997083 (E_RNA) where: Base-Base interactions energy: -928.276 where: short stacking energy: -409.876 Base-Backbone interact. energy: -1.163 local terms energy: -414.558071 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -123.381 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1295.016731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.016731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.287978 (E_RNA) where: Base-Base interactions energy: -894.494 where: short stacking energy: -395.251 Base-Backbone interact. energy: -0.901 local terms energy: -399.893200 where: bonds (distance) C4'-P energy: -70.100 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -121.329 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1260.390684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.390684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.760557 (E_RNA) where: Base-Base interactions energy: -858.329 where: short stacking energy: -384.639 Base-Backbone interact. energy: -1.799 local terms energy: -400.632396 where: bonds (distance) C4'-P energy: -73.238 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1209.819657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.819657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.291384 (E_RNA) where: Base-Base interactions energy: -823.019 where: short stacking energy: -372.259 Base-Backbone interact. energy: -0.602 local terms energy: -386.670706 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -86.987 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -112.917 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1228.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.113825 (E_RNA) where: Base-Base interactions energy: -869.028 where: short stacking energy: -387.772 Base-Backbone interact. energy: -0.834 local terms energy: -359.251072 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -111.440 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1095.303215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.303215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.043744 (E_RNA) where: Base-Base interactions energy: -740.292 where: short stacking energy: -324.582 Base-Backbone interact. energy: -0.295 local terms energy: -355.456766 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -92.912 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1125.195385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.195385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.935854 (E_RNA) where: Base-Base interactions energy: -786.529 where: short stacking energy: -316.958 Base-Backbone interact. energy: 0.449 local terms energy: -339.856243 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -81.143 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1002.483594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.483594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.607878 (E_RNA) where: Base-Base interactions energy: -685.655 where: short stacking energy: -278.058 Base-Backbone interact. energy: -1.594 local terms energy: -316.359018 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -73.500 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -69.917 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1036.281841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.281841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.278635 (E_RNA) where: Base-Base interactions energy: -706.314 where: short stacking energy: -295.486 Base-Backbone interact. energy: 0.092 local terms energy: -331.057053 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -89.373 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -963.294623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.294623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.944511 (E_RNA) where: Base-Base interactions energy: -664.040 where: short stacking energy: -289.531 Base-Backbone interact. energy: -3.655 local terms energy: -296.249354 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -70.043 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1379.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.685103 (E_RNA) where: Base-Base interactions energy: -939.464 where: short stacking energy: -425.745 Base-Backbone interact. energy: 0.954 local terms energy: -449.174907 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -79.791 flat angles C4'-P-C4' energy: -84.466 flat angles P-C4'-P energy: -74.850 tors. eta vs tors. theta energy: -126.981 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1305.329681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.329681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.380603 (E_RNA) where: Base-Base interactions energy: -879.937 where: short stacking energy: -409.728 Base-Backbone interact. energy: -0.530 local terms energy: -425.913592 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -91.763 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -124.994 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1272.712524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.712524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.530187 (E_RNA) where: Base-Base interactions energy: -855.442 where: short stacking energy: -384.007 Base-Backbone interact. energy: -1.563 local terms energy: -416.525605 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -73.096 flat angles C4'-P-C4' energy: -87.900 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -121.844 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1239.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.932397 (E_RNA) where: Base-Base interactions energy: -839.250 where: short stacking energy: -371.235 Base-Backbone interact. energy: -0.763 local terms energy: -399.918935 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -111.147 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: 119 Temperature: 1.100000 Total energy: -1205.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.622035 (E_RNA) where: Base-Base interactions energy: -807.500 where: short stacking energy: -351.637 Base-Backbone interact. energy: 0.067 local terms energy: -398.188975 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -104.631 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1132.721484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.721484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.654401 (E_RNA) where: Base-Base interactions energy: -754.295 where: short stacking energy: -330.230 Base-Backbone interact. energy: -0.880 local terms energy: -378.479938 where: bonds (distance) C4'-P energy: -74.074 bonds (distance) P-C4' energy: -81.212 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -89.977 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: 119 Temperature: 1.200000 Total energy: -1050.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.573856 (E_RNA) where: Base-Base interactions energy: -699.289 where: short stacking energy: -292.163 Base-Backbone interact. energy: -0.554 local terms energy: -350.730468 where: bonds (distance) C4'-P energy: -69.100 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -81.389 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -981.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.241621 (E_RNA) where: Base-Base interactions energy: -671.127 where: short stacking energy: -276.239 Base-Backbone interact. energy: -1.410 local terms energy: -309.705434 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -70.904 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1027.107074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.107074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.934431 (E_RNA) where: Base-Base interactions energy: -724.901 where: short stacking energy: -302.584 Base-Backbone interact. energy: 1.018 local terms energy: -304.051807 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -77.081 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -966.179204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.358249 (E_RNA) where: Base-Base interactions energy: -648.249 where: short stacking energy: -257.820 Base-Backbone interact. energy: -1.383 local terms energy: -317.726045 where: bonds (distance) C4'-P energy: -64.454 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -80.845 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -69.465 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: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1378.554296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.554296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.711495 (E_RNA) where: Base-Base interactions energy: -956.502 where: short stacking energy: -423.905 Base-Backbone interact. energy: 0.067 local terms energy: -429.276114 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -134.313 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1313.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.425607 (E_RNA) where: Base-Base interactions energy: -891.246 where: short stacking energy: -397.621 Base-Backbone interact. energy: -0.650 local terms energy: -422.529994 where: bonds (distance) C4'-P energy: -80.723 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -120.391 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1263.374261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.374261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.585361 (E_RNA) where: Base-Base interactions energy: -872.290 where: short stacking energy: -385.744 Base-Backbone interact. energy: 0.391 local terms energy: -391.686409 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -77.027 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 0.211 (S_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: 120 Temperature: 1.050000 Total energy: -1258.451702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.451702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.542359 (E_RNA) where: Base-Base interactions energy: -862.864 where: short stacking energy: -376.301 Base-Backbone interact. energy: 1.666 local terms energy: -398.344482 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -77.956 flat angles C4'-P-C4' energy: -86.047 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -109.873 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1211.146604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.146604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.917757 (E_RNA) where: Base-Base interactions energy: -831.491 where: short stacking energy: -361.886 Base-Backbone interact. energy: 0.028 local terms energy: -380.454449 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -58.337 tors. eta vs tors. theta energy: -101.764 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1162.965333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.965333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.625131 (E_RNA) where: Base-Base interactions energy: -803.163 where: short stacking energy: -353.580 Base-Backbone interact. energy: -0.234 local terms energy: -360.228314 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -78.684 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -98.266 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1055.702938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.702938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.550386 (E_RNA) where: Base-Base interactions energy: -709.046 where: short stacking energy: -305.633 Base-Backbone interact. energy: -0.808 local terms energy: -346.695902 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -84.933 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1010.221208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.221208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.772463 (E_RNA) where: Base-Base interactions energy: -701.956 where: short stacking energy: -288.290 Base-Backbone interact. energy: 5.818 local terms energy: -314.634659 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -81.070 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -980.099088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.580320 (E_RNA) where: Base-Base interactions energy: -677.209 where: short stacking energy: -294.114 Base-Backbone interact. energy: -0.261 local terms energy: -303.110754 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -73.764 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -969.599201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.599201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.932911 (E_RNA) where: Base-Base interactions energy: -701.891 where: short stacking energy: -274.380 Base-Backbone interact. energy: 1.320 local terms energy: -270.361911 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1356.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.603518 (E_RNA) where: Base-Base interactions energy: -945.014 where: short stacking energy: -427.165 Base-Backbone interact. energy: -0.599 local terms energy: -417.990242 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -80.953 flat angles C4'-P-C4' energy: -88.084 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1319.594731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.594731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.364646 (E_RNA) where: Base-Base interactions energy: -910.717 where: short stacking energy: -401.905 Base-Backbone interact. energy: 0.040 local terms energy: -409.688386 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -84.629 flat angles P-C4'-P energy: -57.833 tors. eta vs tors. theta energy: -119.732 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1272.489370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.222554 (E_RNA) where: Base-Base interactions energy: -869.070 where: short stacking energy: -384.391 Base-Backbone interact. energy: -1.016 local terms energy: -403.136867 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -92.031 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -113.498 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1239.411881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.411881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.728044 (E_RNA) where: Base-Base interactions energy: -849.429 where: short stacking energy: -378.688 Base-Backbone interact. energy: -1.360 local terms energy: -388.939346 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -68.650 flat angles C4'-P-C4' energy: -83.180 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -111.009 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1234.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.497287 (E_RNA) where: Base-Base interactions energy: -839.800 where: short stacking energy: -377.625 Base-Backbone interact. energy: -0.730 local terms energy: -394.967628 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -118.872 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1146.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.397562 (E_RNA) where: Base-Base interactions energy: -786.585 where: short stacking energy: -343.370 Base-Backbone interact. energy: -0.550 local terms energy: -360.261997 where: bonds (distance) C4'-P energy: -74.670 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -98.425 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1039.790065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.790065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.195643 (E_RNA) where: Base-Base interactions energy: -722.523 where: short stacking energy: -310.548 Base-Backbone interact. energy: 3.670 local terms energy: -321.342037 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -76.418 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1030.965048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.965048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.128704 (E_RNA) where: Base-Base interactions energy: -723.148 where: short stacking energy: -316.701 Base-Backbone interact. energy: -3.089 local terms energy: -305.892373 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -77.693 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -984.003358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.003358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.341149 (E_RNA) where: Base-Base interactions energy: -699.907 where: short stacking energy: -296.925 Base-Backbone interact. energy: -2.700 local terms energy: -281.733984 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -974.414097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.394009 (E_RNA) where: Base-Base interactions energy: -694.178 where: short stacking energy: -283.793 Base-Backbone interact. energy: 1.058 local terms energy: -282.273675 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -71.983 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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1335.042145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.042145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.336038 (E_RNA) where: Base-Base interactions energy: -918.664 where: short stacking energy: -408.302 Base-Backbone interact. energy: 0.089 local terms energy: -424.761001 where: bonds (distance) C4'-P energy: -78.592 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -63.226 tors. eta vs tors. theta energy: -118.414 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1302.855130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.855130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.725317 (E_RNA) where: Base-Base interactions energy: -894.908 where: short stacking energy: -396.808 Base-Backbone interact. energy: -0.162 local terms energy: -409.654846 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -83.255 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -119.852 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1265.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.355165 (E_RNA) where: Base-Base interactions energy: -865.750 where: short stacking energy: -371.333 Base-Backbone interact. energy: -0.879 local terms energy: -399.725483 where: bonds (distance) C4'-P energy: -79.811 bonds (distance) P-C4' energy: -77.293 flat angles C4'-P-C4' energy: -81.999 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -108.222 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1227.251953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.251953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.700053 (E_RNA) where: Base-Base interactions energy: -841.560 where: short stacking energy: -374.285 Base-Backbone interact. energy: -0.956 local terms energy: -385.183920 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -74.623 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -114.078 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1198.376079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.376079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.812114 (E_RNA) where: Base-Base interactions energy: -818.402 where: short stacking energy: -368.722 Base-Backbone interact. energy: -1.646 local terms energy: -378.763695 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -103.213 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1143.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.004745 (E_RNA) where: Base-Base interactions energy: -782.742 where: short stacking energy: -338.419 Base-Backbone interact. energy: 3.106 local terms energy: -364.368883 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -95.908 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1067.958198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.958198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.746454 (E_RNA) where: Base-Base interactions energy: -745.582 where: short stacking energy: -316.206 Base-Backbone interact. energy: 1.976 local terms energy: -325.141100 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -89.253 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1073.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.634503 (E_RNA) where: Base-Base interactions energy: -755.212 where: short stacking energy: -330.312 Base-Backbone interact. energy: -0.728 local terms energy: -317.694276 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -83.644 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -940.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.655380 (E_RNA) where: Base-Base interactions energy: -643.481 where: short stacking energy: -267.143 Base-Backbone interact. energy: -0.445 local terms energy: -297.730303 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -68.503 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -940.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.840500 (E_RNA) where: Base-Base interactions energy: -665.764 where: short stacking energy: -270.558 Base-Backbone interact. energy: -1.271 local terms energy: -274.805512 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1364.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.779023 (E_RNA) where: Base-Base interactions energy: -950.810 where: short stacking energy: -417.930 Base-Backbone interact. energy: -1.121 local terms energy: -419.848529 where: bonds (distance) C4'-P energy: -74.905 bonds (distance) P-C4' energy: -77.269 flat angles C4'-P-C4' energy: -84.714 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -124.188 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1302.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.827787 (E_RNA) where: Base-Base interactions energy: -901.070 where: short stacking energy: -401.730 Base-Backbone interact. energy: -0.309 local terms energy: -402.449334 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -91.861 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -117.595 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1310.705834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.705834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.851680 (E_RNA) where: Base-Base interactions energy: -897.443 where: short stacking energy: -402.969 Base-Backbone interact. energy: -0.476 local terms energy: -413.933164 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -87.341 flat angles P-C4'-P energy: -66.556 tors. eta vs tors. theta energy: -115.286 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1248.257952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.257952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.903345 (E_RNA) where: Base-Base interactions energy: -846.461 where: short stacking energy: -370.090 Base-Backbone interact. energy: -0.504 local terms energy: -401.937910 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -61.762 tors. eta vs tors. theta energy: -106.697 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1225.273075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.273075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.008279 (E_RNA) where: Base-Base interactions energy: -837.198 where: short stacking energy: -362.955 Base-Backbone interact. energy: -0.309 local terms energy: -388.500344 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -56.256 tors. eta vs tors. theta energy: -105.324 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1104.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.525515 (E_RNA) where: Base-Base interactions energy: -742.716 where: short stacking energy: -332.081 Base-Backbone interact. energy: -0.994 local terms energy: -361.815680 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -97.028 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1125.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.575594 (E_RNA) where: Base-Base interactions energy: -771.937 where: short stacking energy: -332.876 Base-Backbone interact. energy: -1.006 local terms energy: -352.632681 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -91.860 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1072.471638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.471638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.364103 (E_RNA) where: Base-Base interactions energy: -749.283 where: short stacking energy: -318.374 Base-Backbone interact. energy: 0.053 local terms energy: -324.133500 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -84.408 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -956.474858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.474858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.260698 (E_RNA) where: Base-Base interactions energy: -675.915 where: short stacking energy: -289.030 Base-Backbone interact. energy: -0.872 local terms energy: -280.473856 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -68.917 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -975.106885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.805911 (E_RNA) where: Base-Base interactions energy: -689.005 where: short stacking energy: -301.878 Base-Backbone interact. energy: 3.147 local terms energy: -289.947766 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -65.085 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1362.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.710994 (E_RNA) where: Base-Base interactions energy: -944.043 where: short stacking energy: -427.218 Base-Backbone interact. energy: -0.674 local terms energy: -424.994169 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -69.613 tors. eta vs tors. theta energy: -131.052 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1316.759108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.759108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.076053 (E_RNA) where: Base-Base interactions energy: -900.549 where: short stacking energy: -394.271 Base-Backbone interact. energy: -0.693 local terms energy: -416.834099 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -70.122 tors. eta vs tors. theta energy: -118.209 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1257.433064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.433064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.588642 (E_RNA) where: Base-Base interactions energy: -860.894 where: short stacking energy: -372.543 Base-Backbone interact. energy: -0.743 local terms energy: -395.951920 where: bonds (distance) C4'-P energy: -83.802 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -107.451 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1245.387289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.387289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.733712 (E_RNA) where: Base-Base interactions energy: -849.582 where: short stacking energy: -381.604 Base-Backbone interact. energy: -1.283 local terms energy: -397.868815 where: bonds (distance) C4'-P energy: -69.528 bonds (distance) P-C4' energy: -68.554 flat angles C4'-P-C4' energy: -88.388 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -111.595 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1173.256705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.256705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.219611 (E_RNA) where: Base-Base interactions energy: -789.594 where: short stacking energy: -348.272 Base-Backbone interact. energy: -0.689 local terms energy: -383.936097 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -104.423 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1082.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.273036 (E_RNA) where: Base-Base interactions energy: -744.938 where: short stacking energy: -306.325 Base-Backbone interact. energy: 0.677 local terms energy: -339.012623 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -87.084 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1131.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.322354 (E_RNA) where: Base-Base interactions energy: -790.055 where: short stacking energy: -332.913 Base-Backbone interact. energy: -2.561 local terms energy: -339.706355 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -93.308 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1114.725795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.725795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.618218 (E_RNA) where: Base-Base interactions energy: -773.789 where: short stacking energy: -332.607 Base-Backbone interact. energy: -0.216 local terms energy: -342.613431 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -88.408 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -988.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.593053 (E_RNA) where: Base-Base interactions energy: -687.740 where: short stacking energy: -289.440 Base-Backbone interact. energy: -0.550 local terms energy: -302.302780 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -947.336428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.336428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.261352 (E_RNA) where: Base-Base interactions energy: -670.199 where: short stacking energy: -272.205 Base-Backbone interact. energy: 2.653 local terms energy: -280.715430 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -49.849 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1363.181315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.181315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.717238 (E_RNA) where: Base-Base interactions energy: -954.764 where: short stacking energy: -411.489 Base-Backbone interact. energy: -0.739 local terms energy: -417.213840 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -91.542 flat angles P-C4'-P energy: -59.961 tors. eta vs tors. theta energy: -123.516 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1329.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.898394 (E_RNA) where: Base-Base interactions energy: -926.630 where: short stacking energy: -420.629 Base-Backbone interact. energy: 1.931 local terms energy: -405.198856 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -77.522 flat angles C4'-P-C4' energy: -89.312 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -116.022 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1289.508754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.508754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.954533 (E_RNA) where: Base-Base interactions energy: -886.044 where: short stacking energy: -386.888 Base-Backbone interact. energy: -0.000 local terms energy: -403.910822 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -63.558 tors. eta vs tors. theta energy: -117.127 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: 125 Temperature: 1.050000 Total energy: -1234.485100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.485100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.161757 (E_RNA) where: Base-Base interactions energy: -845.248 where: short stacking energy: -372.441 Base-Backbone interact. energy: 1.818 local terms energy: -391.731543 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -77.021 flat angles C4'-P-C4' energy: -81.077 flat angles P-C4'-P energy: -63.200 tors. eta vs tors. theta energy: -106.809 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1218.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.887993 (E_RNA) where: Base-Base interactions energy: -831.703 where: short stacking energy: -351.461 Base-Backbone interact. energy: 1.283 local terms energy: -391.468349 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -74.161 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -109.547 Dist. restrs. and SS energy: 2.999 (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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1097.251078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.251078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.983373 (E_RNA) where: Base-Base interactions energy: -772.460 where: short stacking energy: -334.945 Base-Backbone interact. energy: -0.111 local terms energy: -325.412117 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -91.705 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1139.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.920844 (E_RNA) where: Base-Base interactions energy: -783.596 where: short stacking energy: -332.881 Base-Backbone interact. energy: 0.208 local terms energy: -357.532525 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -98.522 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1070.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.047450 (E_RNA) where: Base-Base interactions energy: -730.051 where: short stacking energy: -312.441 Base-Backbone interact. energy: -1.955 local terms energy: -339.041221 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -91.579 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: 125 Temperature: 1.300000 Total energy: -993.976557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.976557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.054608 (E_RNA) where: Base-Base interactions energy: -687.814 where: short stacking energy: -298.449 Base-Backbone interact. energy: -1.087 local terms energy: -306.154088 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -76.404 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -977.544624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.544624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.294166 (E_RNA) where: Base-Base interactions energy: -674.303 where: short stacking energy: -281.118 Base-Backbone interact. energy: 0.750 local terms energy: -304.741459 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -67.816 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -65.467 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1355.160373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.160373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.201384 (E_RNA) where: Base-Base interactions energy: -928.288 where: short stacking energy: -409.658 Base-Backbone interact. energy: -1.480 local terms energy: -431.433201 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -128.125 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1299.150203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.150203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.074112 (E_RNA) where: Base-Base interactions energy: -892.849 where: short stacking energy: -399.952 Base-Backbone interact. energy: -0.187 local terms energy: -407.038136 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -87.943 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -116.250 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1276.449795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.449795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.690839 (E_RNA) where: Base-Base interactions energy: -868.824 where: short stacking energy: -382.237 Base-Backbone interact. energy: -0.913 local terms energy: -406.954004 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -113.718 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: 126 Temperature: 1.050000 Total energy: -1240.630612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.630612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.972440 (E_RNA) where: Base-Base interactions energy: -871.069 where: short stacking energy: -383.993 Base-Backbone interact. energy: -0.977 local terms energy: -368.926183 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -74.533 flat angles C4'-P-C4' energy: -79.616 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -110.304 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1250.578971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.578971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.856035 (E_RNA) where: Base-Base interactions energy: -871.712 where: short stacking energy: -387.090 Base-Backbone interact. energy: 2.554 local terms energy: -383.698127 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -78.986 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -117.506 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1089.467216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.467216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.503962 (E_RNA) where: Base-Base interactions energy: -736.733 where: short stacking energy: -324.468 Base-Backbone interact. energy: -0.948 local terms energy: -352.822924 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -93.659 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1143.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.871506 (E_RNA) where: Base-Base interactions energy: -795.672 where: short stacking energy: -325.359 Base-Backbone interact. energy: 4.114 local terms energy: -352.313740 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -86.037 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1060.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.266598 (E_RNA) where: Base-Base interactions energy: -723.447 where: short stacking energy: -297.501 Base-Backbone interact. energy: -0.890 local terms energy: -336.928950 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -87.183 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -960.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.010568 (E_RNA) where: Base-Base interactions energy: -660.120 where: short stacking energy: -265.959 Base-Backbone interact. energy: -1.301 local terms energy: -299.590140 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -57.239 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -938.352750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.352750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.674205 (E_RNA) where: Base-Base interactions energy: -636.783 where: short stacking energy: -255.181 Base-Backbone interact. energy: -2.371 local terms energy: -299.520426 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -66.072 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1359.550068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.550068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.955134 (E_RNA) where: Base-Base interactions energy: -942.761 where: short stacking energy: -412.372 Base-Backbone interact. energy: -0.503 local terms energy: -423.691314 where: bonds (distance) C4'-P energy: -73.789 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -118.639 Dist. restrs. and SS energy: 7.405 (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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1338.530778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.530778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.886574 (E_RNA) where: Base-Base interactions energy: -915.497 where: short stacking energy: -412.154 Base-Backbone interact. energy: -1.134 local terms energy: -422.256279 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -83.096 flat angles C4'-P-C4' energy: -86.662 flat angles P-C4'-P energy: -61.687 tors. eta vs tors. theta energy: -121.619 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1280.142876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.142876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.660006 (E_RNA) where: Base-Base interactions energy: -871.572 where: short stacking energy: -388.972 Base-Backbone interact. energy: -1.146 local terms energy: -407.942061 where: bonds (distance) C4'-P energy: -73.887 bonds (distance) P-C4' energy: -78.632 flat angles C4'-P-C4' energy: -85.738 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -112.114 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1246.072499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.547820 (E_RNA) where: Base-Base interactions energy: -872.873 where: short stacking energy: -371.369 Base-Backbone interact. energy: -0.670 local terms energy: -373.005097 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -79.315 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -106.601 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1206.445101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.445101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.060054 (E_RNA) where: Base-Base interactions energy: -855.846 where: short stacking energy: -348.827 Base-Backbone interact. energy: -1.448 local terms energy: -349.766385 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -107.033 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1103.719929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.719929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.713402 (E_RNA) where: Base-Base interactions energy: -761.697 where: short stacking energy: -339.834 Base-Backbone interact. energy: -1.787 local terms energy: -341.229984 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -86.327 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1105.229170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.229170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.020649 (E_RNA) where: Base-Base interactions energy: -778.644 where: short stacking energy: -341.436 Base-Backbone interact. energy: -0.640 local terms energy: -326.735774 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -73.815 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -99.159 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1025.984226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.259509 (E_RNA) where: Base-Base interactions energy: -703.111 where: short stacking energy: -298.879 Base-Backbone interact. energy: -0.150 local terms energy: -322.997935 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -75.073 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: 127 Temperature: 1.300000 Total energy: -1016.166864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.166864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.779941 (E_RNA) where: Base-Base interactions energy: -703.247 where: short stacking energy: -288.312 Base-Backbone interact. energy: -1.895 local terms energy: -311.637561 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -65.926 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -925.944522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.944522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.496729 (E_RNA) where: Base-Base interactions energy: -648.253 where: short stacking energy: -259.741 Base-Backbone interact. energy: 4.099 local terms energy: -282.342855 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -60.186 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1358.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.459367 (E_RNA) where: Base-Base interactions energy: -938.780 where: short stacking energy: -424.207 Base-Backbone interact. energy: -0.921 local terms energy: -426.758478 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -91.610 flat angles P-C4'-P energy: -61.065 tors. eta vs tors. theta energy: -121.909 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1325.852282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.852282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.062974 (E_RNA) where: Base-Base interactions energy: -916.719 where: short stacking energy: -402.446 Base-Backbone interact. energy: -0.670 local terms energy: -408.674285 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -124.354 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1254.300098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.300098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.731284 (E_RNA) where: Base-Base interactions energy: -857.840 where: short stacking energy: -382.322 Base-Backbone interact. energy: -1.397 local terms energy: -395.493649 where: bonds (distance) C4'-P energy: -76.407 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -114.905 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1219.185682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.185682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.788179 (E_RNA) where: Base-Base interactions energy: -840.730 where: short stacking energy: -370.525 Base-Backbone interact. energy: -0.433 local terms energy: -378.625493 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -89.055 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -96.298 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1189.683109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.683109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.065589 (E_RNA) where: Base-Base interactions energy: -820.186 where: short stacking energy: -365.596 Base-Backbone interact. energy: -0.890 local terms energy: -368.989637 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -86.812 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -97.614 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1099.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.967921 (E_RNA) where: Base-Base interactions energy: -753.488 where: short stacking energy: -341.080 Base-Backbone interact. energy: 2.489 local terms energy: -348.969189 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -93.301 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1163.819770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.819770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.135636 (E_RNA) where: Base-Base interactions energy: -795.337 where: short stacking energy: -345.834 Base-Backbone interact. energy: -1.329 local terms energy: -368.469805 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -109.011 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1027.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.465035 (E_RNA) where: Base-Base interactions energy: -723.568 where: short stacking energy: -300.596 Base-Backbone interact. energy: 0.049 local terms energy: -304.945818 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -76.380 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -966.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.538547 (E_RNA) where: Base-Base interactions energy: -671.796 where: short stacking energy: -291.917 Base-Backbone interact. energy: -0.472 local terms energy: -295.269768 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -65.384 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1007.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.738169 (E_RNA) where: Base-Base interactions energy: -705.437 where: short stacking energy: -283.333 Base-Backbone interact. energy: -0.617 local terms energy: -301.685055 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -82.085 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -69.959 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1334.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.682197 (E_RNA) where: Base-Base interactions energy: -934.653 where: short stacking energy: -402.178 Base-Backbone interact. energy: -1.621 local terms energy: -406.408994 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -85.257 flat angles P-C4'-P energy: -65.516 tors. eta vs tors. theta energy: -113.950 Dist. restrs. and SS energy: 7.882 (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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1291.924446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.924446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.121997 (E_RNA) where: Base-Base interactions energy: -890.401 where: short stacking energy: -390.142 Base-Backbone interact. energy: -0.375 local terms energy: -401.346752 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -81.262 flat angles P-C4'-P energy: -59.697 tors. eta vs tors. theta energy: -120.417 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1289.738325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.738325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.711827 (E_RNA) where: Base-Base interactions energy: -897.651 where: short stacking energy: -407.677 Base-Backbone interact. energy: -0.357 local terms energy: -392.703644 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -88.416 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -121.931 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1270.653718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.545318 (E_RNA) where: Base-Base interactions energy: -864.203 where: short stacking energy: -380.050 Base-Backbone interact. energy: -0.473 local terms energy: -406.869229 where: bonds (distance) C4'-P energy: -79.982 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -112.063 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1165.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.462006 (E_RNA) where: Base-Base interactions energy: -787.928 where: short stacking energy: -325.487 Base-Backbone interact. energy: -0.538 local terms energy: -376.995956 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -92.869 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1157.110486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.110486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.898232 (E_RNA) where: Base-Base interactions energy: -784.062 where: short stacking energy: -328.905 Base-Backbone interact. energy: -0.938 local terms energy: -372.897805 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -102.116 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: 129 Temperature: 1.200000 Total energy: -1055.843634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.236347 (E_RNA) where: Base-Base interactions energy: -719.441 where: short stacking energy: -298.514 Base-Backbone interact. energy: 1.289 local terms energy: -338.083601 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -78.338 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1029.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.564077 (E_RNA) where: Base-Base interactions energy: -717.993 where: short stacking energy: -311.705 Base-Backbone interact. energy: -0.597 local terms energy: -310.974217 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -70.228 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -80.194 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -992.024791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.024791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.494180 (E_RNA) where: Base-Base interactions energy: -692.368 where: short stacking energy: -276.328 Base-Backbone interact. energy: -1.342 local terms energy: -298.784634 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -65.176 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1011.056775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.056775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.112240 (E_RNA) where: Base-Base interactions energy: -705.566 where: short stacking energy: -266.918 Base-Backbone interact. energy: -0.770 local terms energy: -305.776207 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -73.197 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1353.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.332094 (E_RNA) where: Base-Base interactions energy: -931.793 where: short stacking energy: -405.112 Base-Backbone interact. energy: -0.676 local terms energy: -428.862735 where: bonds (distance) C4'-P energy: -74.435 bonds (distance) P-C4' energy: -77.560 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -126.906 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1319.681205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.681205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.202014 (E_RNA) where: Base-Base interactions energy: -915.732 where: short stacking energy: -409.849 Base-Backbone interact. energy: -0.558 local terms energy: -403.911792 where: bonds (distance) C4'-P energy: -74.842 bonds (distance) P-C4' energy: -78.364 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -108.941 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1282.488551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.488551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.932183 (E_RNA) where: Base-Base interactions energy: -876.183 where: short stacking energy: -386.270 Base-Backbone interact. energy: 0.509 local terms energy: -407.258166 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -113.811 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1268.485234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.485234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.089344 (E_RNA) where: Base-Base interactions energy: -870.347 where: short stacking energy: -370.371 Base-Backbone interact. energy: -1.023 local terms energy: -397.719273 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -84.261 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -107.599 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1185.495746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.495746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.736159 (E_RNA) where: Base-Base interactions energy: -811.546 where: short stacking energy: -352.052 Base-Backbone interact. energy: -1.416 local terms energy: -372.774342 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -79.701 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -98.999 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1139.100634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.100634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.634872 (E_RNA) where: Base-Base interactions energy: -812.377 where: short stacking energy: -356.455 Base-Backbone interact. energy: -0.531 local terms energy: -326.727058 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -97.960 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1088.963140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.963140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.299504 (E_RNA) where: Base-Base interactions energy: -721.843 where: short stacking energy: -308.931 Base-Backbone interact. energy: -1.811 local terms energy: -365.645493 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -84.326 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1057.572333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.572333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.230712 (E_RNA) where: Base-Base interactions energy: -743.432 where: short stacking energy: -311.264 Base-Backbone interact. energy: 2.645 local terms energy: -317.442870 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -86.095 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -970.085826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.085826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.878699 (E_RNA) where: Base-Base interactions energy: -666.516 where: short stacking energy: -283.801 Base-Backbone interact. energy: -1.357 local terms energy: -303.006038 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -65.579 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -968.219423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.219423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.280587 (E_RNA) where: Base-Base interactions energy: -669.510 where: short stacking energy: -268.183 Base-Backbone interact. energy: 0.271 local terms energy: -300.041795 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -77.948 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -59.739 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1347.590745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.695473 (E_RNA) where: Base-Base interactions energy: -938.312 where: short stacking energy: -417.358 Base-Backbone interact. energy: -2.024 local terms energy: -415.358988 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -64.227 tors. eta vs tors. theta energy: -126.152 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1303.696745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.696745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.379467 (E_RNA) where: Base-Base interactions energy: -891.089 where: short stacking energy: -388.983 Base-Backbone interact. energy: -0.573 local terms energy: -412.717605 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -58.156 tors. eta vs tors. theta energy: -120.464 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1278.498863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.498863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.116627 (E_RNA) where: Base-Base interactions energy: -873.781 where: short stacking energy: -377.740 Base-Backbone interact. energy: 0.125 local terms energy: -405.460254 where: bonds (distance) C4'-P energy: -70.470 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -87.060 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -115.494 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1279.326442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.543071 (E_RNA) where: Base-Base interactions energy: -888.486 where: short stacking energy: -385.870 Base-Backbone interact. energy: -0.827 local terms energy: -390.230527 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -82.871 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -107.339 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1156.563311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.563311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.167852 (E_RNA) where: Base-Base interactions energy: -804.597 where: short stacking energy: -332.986 Base-Backbone interact. energy: -0.179 local terms energy: -352.391130 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -100.503 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1141.990748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.990748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.784854 (E_RNA) where: Base-Base interactions energy: -811.541 where: short stacking energy: -344.168 Base-Backbone interact. energy: -0.913 local terms energy: -330.330546 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -94.184 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1084.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.932156 (E_RNA) where: Base-Base interactions energy: -756.721 where: short stacking energy: -332.339 Base-Backbone interact. energy: -0.629 local terms energy: -327.581827 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -89.698 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -974.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.232640 (E_RNA) where: Base-Base interactions energy: -681.128 where: short stacking energy: -297.563 Base-Backbone interact. energy: -2.130 local terms energy: -291.974446 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -73.531 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -985.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.843637 (E_RNA) where: Base-Base interactions energy: -700.456 where: short stacking energy: -293.983 Base-Backbone interact. energy: -0.703 local terms energy: -285.685191 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -76.022 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -958.236169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.236169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.845999 (E_RNA) where: Base-Base interactions energy: -669.552 where: short stacking energy: -271.666 Base-Backbone interact. energy: 1.302 local terms energy: -290.595502 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -64.319 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1330.110603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.110603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.921145 (E_RNA) where: Base-Base interactions energy: -916.676 where: short stacking energy: -403.909 Base-Backbone interact. energy: -0.555 local terms energy: -418.689475 where: bonds (distance) C4'-P energy: -75.941 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -95.705 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -115.145 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1327.320560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.320560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.257965 (E_RNA) where: Base-Base interactions energy: -909.274 where: short stacking energy: -402.154 Base-Backbone interact. energy: -1.036 local terms energy: -417.947534 where: bonds (distance) C4'-P energy: -79.333 bonds (distance) P-C4' energy: -81.123 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -118.305 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1288.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.196537 (E_RNA) where: Base-Base interactions energy: -888.692 where: short stacking energy: -380.288 Base-Backbone interact. energy: -1.389 local terms energy: -399.115001 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -86.979 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -108.967 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1249.827604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.827604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.999828 (E_RNA) where: Base-Base interactions energy: -862.964 where: short stacking energy: -387.845 Base-Backbone interact. energy: -1.153 local terms energy: -385.882669 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -79.859 flat angles C4'-P-C4' energy: -82.737 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -117.148 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: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1178.612882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.612882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.573039 (E_RNA) where: Base-Base interactions energy: -797.660 where: short stacking energy: -342.515 Base-Backbone interact. energy: -0.368 local terms energy: -381.545249 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -83.243 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -105.527 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1132.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.585418 (E_RNA) where: Base-Base interactions energy: -783.345 where: short stacking energy: -342.657 Base-Backbone interact. energy: -0.892 local terms energy: -348.348508 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -96.822 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1053.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.031981 (E_RNA) where: Base-Base interactions energy: -732.313 where: short stacking energy: -298.859 Base-Backbone interact. energy: 0.591 local terms energy: -322.309819 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -79.716 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1010.431804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.431804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.118569 (E_RNA) where: Base-Base interactions energy: -707.515 where: short stacking energy: -279.349 Base-Backbone interact. energy: -1.030 local terms energy: -302.574445 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -75.426 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -980.742683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.742683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.642362 (E_RNA) where: Base-Base interactions energy: -667.504 where: short stacking energy: -267.591 Base-Backbone interact. energy: -1.412 local terms energy: -312.726355 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -65.368 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -947.415662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.415662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.140192 (E_RNA) where: Base-Base interactions energy: -638.222 where: short stacking energy: -275.084 Base-Backbone interact. energy: -0.988 local terms energy: -308.930107 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -67.750 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1345.351757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.351757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.486084 (E_RNA) where: Base-Base interactions energy: -941.665 where: short stacking energy: -407.433 Base-Backbone interact. energy: -0.691 local terms energy: -411.129982 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -92.772 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -123.842 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1344.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.537285 (E_RNA) where: Base-Base interactions energy: -924.371 where: short stacking energy: -418.490 Base-Backbone interact. energy: -0.209 local terms energy: -419.957436 where: bonds (distance) C4'-P energy: -77.977 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -125.359 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1267.259775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.259775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.463582 (E_RNA) where: Base-Base interactions energy: -874.563 where: short stacking energy: -380.828 Base-Backbone interact. energy: -1.416 local terms energy: -392.484391 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -85.020 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -109.289 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1221.955416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.955416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.491779 (E_RNA) where: Base-Base interactions energy: -853.532 where: short stacking energy: -380.069 Base-Backbone interact. energy: -0.339 local terms energy: -368.621061 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -107.386 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1205.122671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.122671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.958442 (E_RNA) where: Base-Base interactions energy: -830.689 where: short stacking energy: -355.225 Base-Backbone interact. energy: 7.560 local terms energy: -382.829449 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -104.618 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1136.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.135046 (E_RNA) where: Base-Base interactions energy: -781.589 where: short stacking energy: -344.174 Base-Backbone interact. energy: 2.612 local terms energy: -358.157110 where: bonds (distance) C4'-P energy: -73.361 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -80.591 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -91.159 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1096.762839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.762839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.528585 (E_RNA) where: Base-Base interactions energy: -757.674 where: short stacking energy: -319.345 Base-Backbone interact. energy: -1.261 local terms energy: -338.594217 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -86.950 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1032.649264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.649264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.084008 (E_RNA) where: Base-Base interactions energy: -710.497 where: short stacking energy: -295.207 Base-Backbone interact. energy: -2.227 local terms energy: -320.359913 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -71.941 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1002.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.099818 (E_RNA) where: Base-Base interactions energy: -698.831 where: short stacking energy: -297.922 Base-Backbone interact. energy: 2.429 local terms energy: -306.697669 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -76.403 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1004.857529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.857529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.255859 (E_RNA) where: Base-Base interactions energy: -679.229 where: short stacking energy: -281.125 Base-Backbone interact. energy: 2.067 local terms energy: -329.093381 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -70.756 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1362.687789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.687789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.060623 (E_RNA) where: Base-Base interactions energy: -943.645 where: short stacking energy: -425.024 Base-Backbone interact. energy: -1.088 local terms energy: -424.327969 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -88.561 flat angles P-C4'-P energy: -66.768 tors. eta vs tors. theta energy: -125.263 Dist. restrs. and SS energy: 6.373 (S_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: 134 Temperature: 0.950000 Total energy: -1329.422730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.879114 (E_RNA) where: Base-Base interactions energy: -907.392 where: short stacking energy: -383.436 Base-Backbone interact. energy: -3.170 local terms energy: -420.316605 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -89.515 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -112.927 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1286.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.594216 (E_RNA) where: Base-Base interactions energy: -893.427 where: short stacking energy: -401.128 Base-Backbone interact. energy: -0.646 local terms energy: -392.520655 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -120.879 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1210.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.032609 (E_RNA) where: Base-Base interactions energy: -825.783 where: short stacking energy: -360.580 Base-Backbone interact. energy: -1.850 local terms energy: -383.400052 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -98.339 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1186.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.610571 (E_RNA) where: Base-Base interactions energy: -821.790 where: short stacking energy: -349.892 Base-Backbone interact. energy: 2.477 local terms energy: -367.297257 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -83.070 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -104.783 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1095.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.430483 (E_RNA) where: Base-Base interactions energy: -741.532 where: short stacking energy: -325.001 Base-Backbone interact. energy: -0.346 local terms energy: -354.552100 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -88.250 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1152.193455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.193455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.954062 (E_RNA) where: Base-Base interactions energy: -787.097 where: short stacking energy: -336.233 Base-Backbone interact. energy: 0.981 local terms energy: -366.838339 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -96.233 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: 134 Temperature: 1.250000 Total energy: -1030.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.029915 (E_RNA) where: Base-Base interactions energy: -713.699 where: short stacking energy: -312.219 Base-Backbone interact. energy: -0.996 local terms energy: -317.335368 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -72.332 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: 134 Temperature: 1.300000 Total energy: -968.329103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.329103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.056743 (E_RNA) where: Base-Base interactions energy: -678.973 where: short stacking energy: -269.332 Base-Backbone interact. energy: -0.798 local terms energy: -289.286155 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -61.951 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -935.875363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.875363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.217268 (E_RNA) where: Base-Base interactions energy: -656.607 where: short stacking energy: -269.099 Base-Backbone interact. energy: -1.511 local terms energy: -278.099577 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -67.262 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1390.613860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.609139 (E_RNA) where: Base-Base interactions energy: -972.037 where: short stacking energy: -428.304 Base-Backbone interact. energy: -0.046 local terms energy: -426.525909 where: bonds (distance) C4'-P energy: -74.606 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -89.946 flat angles P-C4'-P energy: -64.624 tors. eta vs tors. theta energy: -125.887 Dist. restrs. and SS energy: 7.995 (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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1353.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.026473 (E_RNA) where: Base-Base interactions energy: -930.356 where: short stacking energy: -408.386 Base-Backbone interact. energy: -1.769 local terms energy: -421.901376 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -83.508 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -123.295 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1278.314221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.314221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.683311 (E_RNA) where: Base-Base interactions energy: -884.230 where: short stacking energy: -388.115 Base-Backbone interact. energy: -1.182 local terms energy: -393.271691 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -72.091 flat angles C4'-P-C4' energy: -86.208 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -110.117 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: 135 Temperature: 1.050000 Total energy: -1240.826441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.826441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.618571 (E_RNA) where: Base-Base interactions energy: -850.654 where: short stacking energy: -384.262 Base-Backbone interact. energy: -0.439 local terms energy: -390.525728 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -117.886 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1199.427134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.427134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.390215 (E_RNA) where: Base-Base interactions energy: -824.451 where: short stacking energy: -374.420 Base-Backbone interact. energy: -0.173 local terms energy: -375.765778 where: bonds (distance) C4'-P energy: -69.008 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -105.552 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1092.854643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.854643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.421664 (E_RNA) where: Base-Base interactions energy: -754.202 where: short stacking energy: -342.270 Base-Backbone interact. energy: 2.262 local terms energy: -341.481533 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -80.558 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -89.876 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1101.723803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.723803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.526163 (E_RNA) where: Base-Base interactions energy: -770.182 where: short stacking energy: -324.758 Base-Backbone interact. energy: -1.751 local terms energy: -330.592905 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -73.212 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -81.467 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -988.116097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.116097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.722581 (E_RNA) where: Base-Base interactions energy: -673.474 where: short stacking energy: -280.139 Base-Backbone interact. energy: 0.412 local terms energy: -315.660666 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -71.813 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -73.787 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -980.068941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.068941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.124651 (E_RNA) where: Base-Base interactions energy: -669.265 where: short stacking energy: -279.038 Base-Backbone interact. energy: -0.786 local terms energy: -311.073463 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -68.634 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -944.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.284497 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -263.670 Base-Backbone interact. energy: -2.319 local terms energy: -304.677957 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -64.403 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1370.560784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.560784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.582729 (E_RNA) where: Base-Base interactions energy: -961.084 where: short stacking energy: -421.620 Base-Backbone interact. energy: -0.965 local terms energy: -416.533669 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -64.784 tors. eta vs tors. theta energy: -127.796 Dist. restrs. and SS energy: 8.022 (S_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: 136 Temperature: 0.950000 Total energy: -1343.548928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.548928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.093746 (E_RNA) where: Base-Base interactions energy: -937.516 where: short stacking energy: -434.653 Base-Backbone interact. energy: -1.068 local terms energy: -405.509177 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -83.620 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -130.458 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1277.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.063652 (E_RNA) where: Base-Base interactions energy: -862.608 where: short stacking energy: -382.756 Base-Backbone interact. energy: -1.763 local terms energy: -413.693061 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -68.879 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -66.154 tors. eta vs tors. theta energy: -118.088 Dist. restrs. and SS energy: 0.235 (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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1242.568613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.568613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.011675 (E_RNA) where: Base-Base interactions energy: -852.813 where: short stacking energy: -382.423 Base-Backbone interact. energy: -0.901 local terms energy: -389.297268 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -73.507 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -110.688 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1167.916647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.627495 (E_RNA) where: Base-Base interactions energy: -815.763 where: short stacking energy: -348.171 Base-Backbone interact. energy: 0.840 local terms energy: -353.705106 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -97.542 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1091.393996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.393996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.286767 (E_RNA) where: Base-Base interactions energy: -730.783 where: short stacking energy: -313.530 Base-Backbone interact. energy: 3.099 local terms energy: -364.602508 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -83.055 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -91.429 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: 136 Temperature: 1.200000 Total energy: -1051.175629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.884126 (E_RNA) where: Base-Base interactions energy: -716.361 where: short stacking energy: -309.141 Base-Backbone interact. energy: -2.548 local terms energy: -332.974600 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -74.118 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1047.670214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.670214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.982317 (E_RNA) where: Base-Base interactions energy: -728.498 where: short stacking energy: -332.666 Base-Backbone interact. energy: -0.435 local terms energy: -320.050062 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -89.694 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -974.853233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.853233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.520183 (E_RNA) where: Base-Base interactions energy: -671.959 where: short stacking energy: -278.872 Base-Backbone interact. energy: -1.519 local terms energy: -302.042367 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -69.682 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -973.218280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.218280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.366517 (E_RNA) where: Base-Base interactions energy: -678.491 where: short stacking energy: -278.322 Base-Backbone interact. energy: 1.606 local terms energy: -297.481495 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -69.110 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1353.694270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.694270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.025543 (E_RNA) where: Base-Base interactions energy: -936.081 where: short stacking energy: -420.196 Base-Backbone interact. energy: -0.731 local terms energy: -425.214065 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -87.965 flat angles P-C4'-P energy: -64.423 tors. eta vs tors. theta energy: -123.651 Dist. restrs. and SS energy: 8.331 (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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1362.415082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.415082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.055410 (E_RNA) where: Base-Base interactions energy: -945.433 where: short stacking energy: -410.105 Base-Backbone interact. energy: -1.822 local terms energy: -415.800334 where: bonds (distance) C4'-P energy: -81.672 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -118.775 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1272.006993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.006993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.074967 (E_RNA) where: Base-Base interactions energy: -864.322 where: short stacking energy: -375.578 Base-Backbone interact. energy: -0.170 local terms energy: -407.582804 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -123.118 Dist. restrs. and SS energy: 0.068 (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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1230.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.491521 (E_RNA) where: Base-Base interactions energy: -853.613 where: short stacking energy: -377.441 Base-Backbone interact. energy: -0.623 local terms energy: -376.255129 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -69.772 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -110.375 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1188.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.053763 (E_RNA) where: Base-Base interactions energy: -803.579 where: short stacking energy: -340.115 Base-Backbone interact. energy: -1.609 local terms energy: -383.865594 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -86.351 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -97.296 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1102.421103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.421103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.260570 (E_RNA) where: Base-Base interactions energy: -747.809 where: short stacking energy: -334.116 Base-Backbone interact. energy: -0.775 local terms energy: -354.676916 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -77.476 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -96.318 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1025.103651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.103651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.178990 (E_RNA) where: Base-Base interactions energy: -688.613 where: short stacking energy: -277.180 Base-Backbone interact. energy: -0.007 local terms energy: -338.559409 where: bonds (distance) C4'-P energy: -70.342 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -78.242 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1012.621896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.621896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.277457 (E_RNA) where: Base-Base interactions energy: -713.773 where: short stacking energy: -278.537 Base-Backbone interact. energy: 3.163 local terms energy: -302.667599 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -59.292 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1025.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.075635 (E_RNA) where: Base-Base interactions energy: -735.202 where: short stacking energy: -300.598 Base-Backbone interact. energy: -0.203 local terms energy: -290.670663 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -68.557 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -958.171000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.171000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.828484 (E_RNA) where: Base-Base interactions energy: -647.845 where: short stacking energy: -260.439 Base-Backbone interact. energy: -1.155 local terms energy: -310.828590 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -83.324 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1352.437206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.437206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.194107 (E_RNA) where: Base-Base interactions energy: -948.452 where: short stacking energy: -411.939 Base-Backbone interact. energy: -0.531 local terms energy: -415.211088 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -125.241 Dist. restrs. and SS energy: 11.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1358.398918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.398918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.247271 (E_RNA) where: Base-Base interactions energy: -931.635 where: short stacking energy: -424.881 Base-Backbone interact. energy: -1.595 local terms energy: -426.017238 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -89.246 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -128.040 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1259.605405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.605405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.995158 (E_RNA) where: Base-Base interactions energy: -850.081 where: short stacking energy: -373.752 Base-Backbone interact. energy: -0.984 local terms energy: -408.929912 where: bonds (distance) C4'-P energy: -76.332 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -81.770 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -113.061 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1253.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.432662 (E_RNA) where: Base-Base interactions energy: -859.006 where: short stacking energy: -389.317 Base-Backbone interact. energy: -2.677 local terms energy: -392.749809 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -121.551 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1185.773470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.773470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.469421 (E_RNA) where: Base-Base interactions energy: -819.719 where: short stacking energy: -374.412 Base-Backbone interact. energy: 4.909 local terms energy: -371.659284 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -116.743 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1085.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.793043 (E_RNA) where: Base-Base interactions energy: -757.306 where: short stacking energy: -304.856 Base-Backbone interact. energy: 1.681 local terms energy: -330.168128 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -74.373 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1047.963250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.963250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.522570 (E_RNA) where: Base-Base interactions energy: -699.750 where: short stacking energy: -298.379 Base-Backbone interact. energy: -0.131 local terms energy: -348.641942 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -85.647 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -989.812494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.812494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.216302 (E_RNA) where: Base-Base interactions energy: -675.361 where: short stacking energy: -275.526 Base-Backbone interact. energy: -0.997 local terms energy: -313.858236 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -70.807 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1028.238045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.238045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.854195 (E_RNA) where: Base-Base interactions energy: -718.508 where: short stacking energy: -293.879 Base-Backbone interact. energy: -1.707 local terms energy: -308.638743 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -69.547 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -962.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.994118 (E_RNA) where: Base-Base interactions energy: -663.546 where: short stacking energy: -270.695 Base-Backbone interact. energy: -0.845 local terms energy: -298.603028 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1374.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.826103 (E_RNA) where: Base-Base interactions energy: -947.943 where: short stacking energy: -415.263 Base-Backbone interact. energy: 1.021 local terms energy: -435.904631 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -73.220 tors. eta vs tors. theta energy: -125.683 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1343.102023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.102023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.610727 (E_RNA) where: Base-Base interactions energy: -924.245 where: short stacking energy: -393.457 Base-Backbone interact. energy: -2.595 local terms energy: -416.770636 where: bonds (distance) C4'-P energy: -72.380 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -121.550 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1253.941797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.941797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.896452 (E_RNA) where: Base-Base interactions energy: -871.194 where: short stacking energy: -364.728 Base-Backbone interact. energy: -0.447 local terms energy: -383.255499 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -108.555 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1244.199893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.199893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.528571 (E_RNA) where: Base-Base interactions energy: -862.784 where: short stacking energy: -384.461 Base-Backbone interact. energy: 0.461 local terms energy: -382.204935 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -83.547 flat angles P-C4'-P energy: -51.948 tors. eta vs tors. theta energy: -113.074 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1196.748736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.748736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.179717 (E_RNA) where: Base-Base interactions energy: -816.437 where: short stacking energy: -360.770 Base-Backbone interact. energy: 0.387 local terms energy: -381.129717 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -83.582 flat angles P-C4'-P energy: -58.355 tors. eta vs tors. theta energy: -102.591 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1087.025373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.025373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.863280 (E_RNA) where: Base-Base interactions energy: -746.540 where: short stacking energy: -340.026 Base-Backbone interact. energy: -0.046 local terms energy: -341.277301 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -91.586 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1043.466752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.466752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.771286 (E_RNA) where: Base-Base interactions energy: -716.216 where: short stacking energy: -296.417 Base-Backbone interact. energy: 1.870 local terms energy: -329.425552 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -73.778 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1053.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.903728 (E_RNA) where: Base-Base interactions energy: -741.407 where: short stacking energy: -307.943 Base-Backbone interact. energy: 0.010 local terms energy: -312.507197 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -82.860 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -976.451535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.451535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.079689 (E_RNA) where: Base-Base interactions energy: -660.394 where: short stacking energy: -272.659 Base-Backbone interact. energy: 0.467 local terms energy: -317.153244 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -69.708 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -950.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.925045 (E_RNA) where: Base-Base interactions energy: -669.762 where: short stacking energy: -264.847 Base-Backbone interact. energy: 0.195 local terms energy: -281.357663 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -59.941 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1366.276426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.276426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.764725 (E_RNA) where: Base-Base interactions energy: -945.772 where: short stacking energy: -400.557 Base-Backbone interact. energy: -0.471 local terms energy: -430.521452 where: bonds (distance) C4'-P energy: -81.028 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -89.112 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -118.056 Dist. restrs. and SS energy: 10.488 (S_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: 140 Temperature: 0.950000 Total energy: -1332.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.021491 (E_RNA) where: Base-Base interactions energy: -909.335 where: short stacking energy: -401.349 Base-Backbone interact. energy: -2.861 local terms energy: -420.825999 where: bonds (distance) C4'-P energy: -74.509 bonds (distance) P-C4' energy: -74.570 flat angles C4'-P-C4' energy: -90.916 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -121.968 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1253.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.984495 (E_RNA) where: Base-Base interactions energy: -848.395 where: short stacking energy: -370.148 Base-Backbone interact. energy: 0.150 local terms energy: -405.739608 where: bonds (distance) C4'-P energy: -78.274 bonds (distance) P-C4' energy: -81.110 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -102.235 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1260.160272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.160272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.594677 (E_RNA) where: Base-Base interactions energy: -871.810 where: short stacking energy: -403.945 Base-Backbone interact. energy: -1.616 local terms energy: -387.168639 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -83.218 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -116.449 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1219.746945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.746945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.425639 (E_RNA) where: Base-Base interactions energy: -841.507 where: short stacking energy: -363.725 Base-Backbone interact. energy: -1.111 local terms energy: -377.807152 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -103.070 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1107.518050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.518050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.867846 (E_RNA) where: Base-Base interactions energy: -768.814 where: short stacking energy: -330.132 Base-Backbone interact. energy: -0.784 local terms energy: -338.270408 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1101.211020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.211020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.872507 (E_RNA) where: Base-Base interactions energy: -753.524 where: short stacking energy: -319.391 Base-Backbone interact. energy: -0.923 local terms energy: -347.425774 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -86.797 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1017.151232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.151232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.732473 (E_RNA) where: Base-Base interactions energy: -708.768 where: short stacking energy: -280.210 Base-Backbone interact. energy: -0.758 local terms energy: -308.206828 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -67.885 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: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -947.247370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.247370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.778761 (E_RNA) where: Base-Base interactions energy: -634.879 where: short stacking energy: -251.867 Base-Backbone interact. energy: -2.351 local terms energy: -310.549743 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -64.248 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -953.845528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.845528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.239560 (E_RNA) where: Base-Base interactions energy: -641.222 where: short stacking energy: -257.321 Base-Backbone interact. energy: 0.443 local terms energy: -314.459815 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -62.725 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1398.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.388108 (E_RNA) where: Base-Base interactions energy: -979.017 where: short stacking energy: -435.801 Base-Backbone interact. energy: -1.478 local terms energy: -426.893517 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -83.102 flat angles C4'-P-C4' energy: -93.036 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -128.892 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1331.178943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.178943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.647698 (E_RNA) where: Base-Base interactions energy: -908.431 where: short stacking energy: -408.721 Base-Backbone interact. energy: -1.047 local terms energy: -422.169491 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -76.965 flat angles C4'-P-C4' energy: -83.772 flat angles P-C4'-P energy: -64.817 tors. eta vs tors. theta energy: -124.721 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1273.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.956684 (E_RNA) where: Base-Base interactions energy: -860.052 where: short stacking energy: -395.166 Base-Backbone interact. energy: -0.802 local terms energy: -413.102595 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -86.382 flat angles C4'-P-C4' energy: -87.811 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -105.050 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1297.289200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.289200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.745686 (E_RNA) where: Base-Base interactions energy: -892.827 where: short stacking energy: -393.594 Base-Backbone interact. energy: 0.578 local terms energy: -405.496811 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -89.356 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -116.474 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1190.922034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.922034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.462010 (E_RNA) where: Base-Base interactions energy: -840.737 where: short stacking energy: -350.589 Base-Backbone interact. energy: -1.351 local terms energy: -349.374169 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -71.851 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -97.065 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1133.721887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.721887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.362241 (E_RNA) where: Base-Base interactions energy: -764.701 where: short stacking energy: -335.841 Base-Backbone interact. energy: -1.599 local terms energy: -368.061945 where: bonds (distance) C4'-P energy: -74.017 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -96.845 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1058.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.267174 (E_RNA) where: Base-Base interactions energy: -719.075 where: short stacking energy: -301.948 Base-Backbone interact. energy: -0.380 local terms energy: -339.812821 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -62.203 tors. eta vs tors. theta energy: -72.273 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1067.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.876513 (E_RNA) where: Base-Base interactions energy: -728.357 where: short stacking energy: -309.438 Base-Backbone interact. energy: -0.689 local terms energy: -338.830832 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -92.639 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -959.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.953024 (E_RNA) where: Base-Base interactions energy: -658.467 where: short stacking energy: -280.284 Base-Backbone interact. energy: 3.689 local terms energy: -305.175249 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -57.028 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -945.540526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.540526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.572158 (E_RNA) where: Base-Base interactions energy: -655.896 where: short stacking energy: -279.721 Base-Backbone interact. energy: -0.709 local terms energy: -289.967530 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -74.855 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: 142 Temperature: 0.900000 Total energy: -1374.474259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.474259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.261228 (E_RNA) where: Base-Base interactions energy: -950.914 where: short stacking energy: -424.306 Base-Backbone interact. energy: -1.230 local terms energy: -423.117154 where: bonds (distance) C4'-P energy: -79.202 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -89.343 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -125.215 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1361.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.999393 (E_RNA) where: Base-Base interactions energy: -945.483 where: short stacking energy: -426.912 Base-Backbone interact. energy: 0.850 local terms energy: -426.366151 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -86.472 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -123.197 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1275.813163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.813163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.971537 (E_RNA) where: Base-Base interactions energy: -902.212 where: short stacking energy: -392.947 Base-Backbone interact. energy: -1.695 local terms energy: -372.065303 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -109.947 Dist. restrs. and SS energy: 0.158 (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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1226.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.237771 (E_RNA) where: Base-Base interactions energy: -840.798 where: short stacking energy: -381.987 Base-Backbone interact. energy: -1.550 local terms energy: -384.889403 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -61.189 tors. eta vs tors. theta energy: -115.044 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1229.932330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.932330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.628245 (E_RNA) where: Base-Base interactions energy: -850.815 where: short stacking energy: -370.160 Base-Backbone interact. energy: -2.046 local terms energy: -377.767245 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -76.694 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -104.367 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1138.419520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.419520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.751999 (E_RNA) where: Base-Base interactions energy: -765.772 where: short stacking energy: -327.982 Base-Backbone interact. energy: -1.318 local terms energy: -371.662677 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -81.882 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -83.537 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1066.545885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.545885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.896501 (E_RNA) where: Base-Base interactions energy: -733.551 where: short stacking energy: -312.987 Base-Backbone interact. energy: -0.719 local terms energy: -332.626341 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -91.319 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1051.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.337531 (E_RNA) where: Base-Base interactions energy: -719.644 where: short stacking energy: -302.929 Base-Backbone interact. energy: -2.427 local terms energy: -330.266823 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -80.927 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -984.939509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.939509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.939160 (E_RNA) where: Base-Base interactions energy: -667.131 where: short stacking energy: -275.142 Base-Backbone interact. energy: 0.776 local terms energy: -319.584332 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -79.006 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -961.241522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.241522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.013856 (E_RNA) where: Base-Base interactions energy: -659.894 where: short stacking energy: -266.441 Base-Backbone interact. energy: -1.576 local terms energy: -300.543789 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -59.839 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1354.660668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.660668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.030156 (E_RNA) where: Base-Base interactions energy: -918.190 where: short stacking energy: -410.159 Base-Backbone interact. energy: -1.716 local terms energy: -435.124556 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -79.984 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -123.454 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1321.424303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.424303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.830570 (E_RNA) where: Base-Base interactions energy: -918.184 where: short stacking energy: -388.803 Base-Backbone interact. energy: 0.251 local terms energy: -411.898144 where: bonds (distance) C4'-P energy: -70.499 bonds (distance) P-C4' energy: -77.006 flat angles C4'-P-C4' energy: -87.327 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -116.111 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1282.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.235512 (E_RNA) where: Base-Base interactions energy: -875.499 where: short stacking energy: -380.057 Base-Backbone interact. energy: -0.903 local terms energy: -406.833495 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -77.006 flat angles C4'-P-C4' energy: -86.681 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -114.910 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1232.227734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.563270 (E_RNA) where: Base-Base interactions energy: -842.901 where: short stacking energy: -373.029 Base-Backbone interact. energy: 1.791 local terms energy: -391.454057 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -63.286 tors. eta vs tors. theta energy: -117.922 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1214.581758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.581758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.170224 (E_RNA) where: Base-Base interactions energy: -822.964 where: short stacking energy: -351.080 Base-Backbone interact. energy: -0.256 local terms energy: -391.950317 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -106.820 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1129.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.107345 (E_RNA) where: Base-Base interactions energy: -785.382 where: short stacking energy: -338.421 Base-Backbone interact. energy: 0.287 local terms energy: -345.012269 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -87.921 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: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1053.482896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.354164 (E_RNA) where: Base-Base interactions energy: -715.819 where: short stacking energy: -306.714 Base-Backbone interact. energy: 0.738 local terms energy: -339.272595 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -93.942 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1047.441044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.441044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.205436 (E_RNA) where: Base-Base interactions energy: -717.008 where: short stacking energy: -324.831 Base-Backbone interact. energy: -0.354 local terms energy: -330.842911 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -71.010 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -93.518 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1004.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.878588 (E_RNA) where: Base-Base interactions energy: -701.688 where: short stacking energy: -305.367 Base-Backbone interact. energy: -0.448 local terms energy: -303.742849 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -960.376480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.376480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.754736 (E_RNA) where: Base-Base interactions energy: -672.527 where: short stacking energy: -275.754 Base-Backbone interact. energy: 0.652 local terms energy: -288.880283 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -61.603 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1371.515373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.515373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.084730 (E_RNA) where: Base-Base interactions energy: -946.828 where: short stacking energy: -423.459 Base-Backbone interact. energy: -0.875 local terms energy: -431.381237 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -95.251 flat angles P-C4'-P energy: -65.617 tors. eta vs tors. theta energy: -129.675 Dist. restrs. and SS energy: 7.569 (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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1326.151765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.297239 (E_RNA) where: Base-Base interactions energy: -913.531 where: short stacking energy: -402.870 Base-Backbone interact. energy: -0.783 local terms energy: -411.982811 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -86.687 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -118.835 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1266.232795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.232795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.902334 (E_RNA) where: Base-Base interactions energy: -866.945 where: short stacking energy: -382.786 Base-Backbone interact. energy: -0.911 local terms energy: -399.046340 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -88.912 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -111.654 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1231.744511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.744511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.119574 (E_RNA) where: Base-Base interactions energy: -871.723 where: short stacking energy: -371.428 Base-Backbone interact. energy: -0.590 local terms energy: -359.807058 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -105.799 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1209.019089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.019089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.919953 (E_RNA) where: Base-Base interactions energy: -825.198 where: short stacking energy: -359.055 Base-Backbone interact. energy: -0.589 local terms energy: -384.132978 where: bonds (distance) C4'-P energy: -78.906 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -106.529 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1111.599552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.599552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.408666 (E_RNA) where: Base-Base interactions energy: -737.399 where: short stacking energy: -305.093 Base-Backbone interact. energy: -0.979 local terms energy: -374.030388 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -80.710 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1073.522269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.522269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.825533 (E_RNA) where: Base-Base interactions energy: -759.615 where: short stacking energy: -329.209 Base-Backbone interact. energy: -0.234 local terms energy: -314.976054 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -93.364 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1011.308568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.308568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.025741 (E_RNA) where: Base-Base interactions energy: -683.715 where: short stacking energy: -280.817 Base-Backbone interact. energy: -1.065 local terms energy: -327.245785 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -967.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.626900 (E_RNA) where: Base-Base interactions energy: -676.504 where: short stacking energy: -284.053 Base-Backbone interact. energy: -1.485 local terms energy: -290.638366 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -76.018 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: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -982.977410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.354939 (E_RNA) where: Base-Base interactions energy: -692.783 where: short stacking energy: -277.350 Base-Backbone interact. energy: -0.102 local terms energy: -290.470329 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -61.613 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1385.072873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.072873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.942280 (E_RNA) where: Base-Base interactions energy: -967.665 where: short stacking energy: -426.460 Base-Backbone interact. energy: -0.941 local terms energy: -423.335640 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -89.259 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -136.352 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1318.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.889673 (E_RNA) where: Base-Base interactions energy: -930.479 where: short stacking energy: -412.019 Base-Backbone interact. energy: -0.346 local terms energy: -388.064521 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -84.774 flat angles P-C4'-P energy: -59.502 tors. eta vs tors. theta energy: -113.323 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1229.673904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.673904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.136055 (E_RNA) where: Base-Base interactions energy: -811.620 where: short stacking energy: -347.405 Base-Backbone interact. energy: -1.102 local terms energy: -417.414348 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -85.641 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -107.267 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1258.291068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.291068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.683995 (E_RNA) where: Base-Base interactions energy: -867.235 where: short stacking energy: -386.326 Base-Backbone interact. energy: -0.496 local terms energy: -390.952793 where: bonds (distance) C4'-P energy: -78.225 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -107.286 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: 145 Temperature: 1.100000 Total energy: -1210.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.802075 (E_RNA) where: Base-Base interactions energy: -833.082 where: short stacking energy: -369.425 Base-Backbone interact. energy: -1.657 local terms energy: -376.062474 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -61.127 tors. eta vs tors. theta energy: -108.327 Dist. restrs. and SS energy: 0.297 (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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1124.814832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.814832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.917626 (E_RNA) where: Base-Base interactions energy: -767.312 where: short stacking energy: -330.190 Base-Backbone interact. energy: -0.863 local terms energy: -357.742134 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -85.829 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1100.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.199282 (E_RNA) where: Base-Base interactions energy: -773.465 where: short stacking energy: -338.438 Base-Backbone interact. energy: -1.925 local terms energy: -326.809337 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -101.964 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1009.066873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.066873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.568310 (E_RNA) where: Base-Base interactions energy: -678.709 where: short stacking energy: -294.296 Base-Backbone interact. energy: 0.045 local terms energy: -330.904483 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -71.776 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -82.239 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1007.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.277135 (E_RNA) where: Base-Base interactions energy: -699.103 where: short stacking energy: -283.522 Base-Backbone interact. energy: -1.213 local terms energy: -307.960558 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -73.194 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -982.802597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.427694 (E_RNA) where: Base-Base interactions energy: -697.002 where: short stacking energy: -284.332 Base-Backbone interact. energy: -1.797 local terms energy: -284.629242 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -65.921 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1389.462101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.462101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.771829 (E_RNA) where: Base-Base interactions energy: -973.492 where: short stacking energy: -425.482 Base-Backbone interact. energy: -1.110 local terms energy: -422.169708 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -90.696 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -124.699 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1325.902056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.902056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.032742 (E_RNA) where: Base-Base interactions energy: -906.593 where: short stacking energy: -399.833 Base-Backbone interact. energy: -1.059 local terms energy: -418.380433 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -85.003 flat angles P-C4'-P energy: -66.318 tors. eta vs tors. theta energy: -119.135 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1302.810083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.810083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.174865 (E_RNA) where: Base-Base interactions energy: -907.280 where: short stacking energy: -417.421 Base-Backbone interact. energy: -0.161 local terms energy: -395.734670 where: bonds (distance) C4'-P energy: -67.412 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -124.635 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1231.331854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.331854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.092385 (E_RNA) where: Base-Base interactions energy: -838.200 where: short stacking energy: -368.494 Base-Backbone interact. energy: -2.486 local terms energy: -391.406205 where: bonds (distance) C4'-P energy: -80.097 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -83.950 flat angles P-C4'-P energy: -60.945 tors. eta vs tors. theta energy: -101.862 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1211.516298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.516298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.264357 (E_RNA) where: Base-Base interactions energy: -818.195 where: short stacking energy: -358.647 Base-Backbone interact. energy: -0.834 local terms energy: -393.235606 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -85.945 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -109.131 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1145.412219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.412219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.782199 (E_RNA) where: Base-Base interactions energy: -806.258 where: short stacking energy: -340.223 Base-Backbone interact. energy: -0.912 local terms energy: -338.612315 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1108.777869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.274392 (E_RNA) where: Base-Base interactions energy: -782.020 where: short stacking energy: -327.863 Base-Backbone interact. energy: -0.800 local terms energy: -326.454573 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -83.742 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1041.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.860209 (E_RNA) where: Base-Base interactions energy: -707.581 where: short stacking energy: -314.331 Base-Backbone interact. energy: -1.170 local terms energy: -333.109481 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -81.456 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: 146 Temperature: 1.300000 Total energy: -1019.814143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.814143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.450856 (E_RNA) where: Base-Base interactions energy: -695.531 where: short stacking energy: -281.029 Base-Backbone interact. energy: -1.125 local terms energy: -323.794898 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -74.635 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: 146 Temperature: 1.350000 Total energy: -1020.293102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.293102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.835872 (E_RNA) where: Base-Base interactions energy: -718.203 where: short stacking energy: -291.637 Base-Backbone interact. energy: -0.248 local terms energy: -302.385116 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -90.519 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1390.183526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.183526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.022858 (E_RNA) where: Base-Base interactions energy: -963.634 where: short stacking energy: -427.392 Base-Backbone interact. energy: -2.521 local terms energy: -429.867682 where: bonds (distance) C4'-P energy: -79.164 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -71.721 tors. eta vs tors. theta energy: -125.685 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1323.802026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.802026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.949601 (E_RNA) where: Base-Base interactions energy: -924.167 where: short stacking energy: -400.838 Base-Backbone interact. energy: -0.925 local terms energy: -398.858231 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: -111.690 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1279.780517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.780517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.271700 (E_RNA) where: Base-Base interactions energy: -887.201 where: short stacking energy: -389.698 Base-Backbone interact. energy: 0.095 local terms energy: -393.165992 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -106.821 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1217.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.525386 (E_RNA) where: Base-Base interactions energy: -845.801 where: short stacking energy: -378.538 Base-Backbone interact. energy: -1.010 local terms energy: -370.714758 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -84.890 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -95.562 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1193.464444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.464444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.429504 (E_RNA) where: Base-Base interactions energy: -847.534 where: short stacking energy: -347.228 Base-Backbone interact. energy: -0.248 local terms energy: -346.647340 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -88.047 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1153.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.898151 (E_RNA) where: Base-Base interactions energy: -802.541 where: short stacking energy: -336.018 Base-Backbone interact. energy: -0.794 local terms energy: -350.563958 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -89.245 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1098.040737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.040737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.510812 (E_RNA) where: Base-Base interactions energy: -753.839 where: short stacking energy: -304.211 Base-Backbone interact. energy: 0.661 local terms energy: -346.332178 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -85.234 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1034.814984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.814984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.861899 (E_RNA) where: Base-Base interactions energy: -692.456 where: short stacking energy: -311.683 Base-Backbone interact. energy: -1.368 local terms energy: -342.037540 where: bonds (distance) C4'-P energy: -69.450 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -85.130 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: 147 Temperature: 1.300000 Total energy: -968.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.601377 (E_RNA) where: Base-Base interactions energy: -648.316 where: short stacking energy: -261.964 Base-Backbone interact. energy: 0.001 local terms energy: -320.286103 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -70.931 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -962.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.710808 (E_RNA) where: Base-Base interactions energy: -674.200 where: short stacking energy: -272.318 Base-Backbone interact. energy: 4.868 local terms energy: -294.378363 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -77.681 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1374.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.659318 (E_RNA) where: Base-Base interactions energy: -960.477 where: short stacking energy: -406.805 Base-Backbone interact. energy: -1.326 local terms energy: -418.855559 where: bonds (distance) C4'-P energy: -81.650 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -81.549 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -120.784 Dist. restrs. and SS energy: 5.772 (S_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: 148 Temperature: 0.950000 Total energy: -1316.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.850625 (E_RNA) where: Base-Base interactions energy: -914.947 where: short stacking energy: -394.843 Base-Backbone interact. energy: -1.872 local terms energy: -400.031079 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -59.858 tors. eta vs tors. theta energy: -119.255 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: 148 Temperature: 1.000000 Total energy: -1290.087069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.087069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.852276 (E_RNA) where: Base-Base interactions energy: -906.033 where: short stacking energy: -413.639 Base-Backbone interact. energy: -0.629 local terms energy: -385.189576 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -122.547 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1204.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.924019 (E_RNA) where: Base-Base interactions energy: -829.564 where: short stacking energy: -359.017 Base-Backbone interact. energy: -0.666 local terms energy: -374.694190 where: bonds (distance) C4'-P energy: -71.796 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -93.621 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: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1155.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.120685 (E_RNA) where: Base-Base interactions energy: -800.962 where: short stacking energy: -346.180 Base-Backbone interact. energy: -1.427 local terms energy: -353.731052 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -96.216 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1143.960752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.960752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.861460 (E_RNA) where: Base-Base interactions energy: -802.025 where: short stacking energy: -345.935 Base-Backbone interact. energy: -0.494 local terms energy: -342.343079 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -88.316 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1175.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.625256 (E_RNA) where: Base-Base interactions energy: -809.794 where: short stacking energy: -339.721 Base-Backbone interact. energy: 0.824 local terms energy: -366.655263 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -101.387 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1038.052042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.052042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.063620 (E_RNA) where: Base-Base interactions energy: -722.922 where: short stacking energy: -293.649 Base-Backbone interact. energy: 0.478 local terms energy: -316.619218 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -72.463 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1031.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.152869 (E_RNA) where: Base-Base interactions energy: -723.067 where: short stacking energy: -290.964 Base-Backbone interact. energy: -0.785 local terms energy: -308.300586 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -77.007 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -932.231246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.231246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.840992 (E_RNA) where: Base-Base interactions energy: -639.093 where: short stacking energy: -261.800 Base-Backbone interact. energy: -1.061 local terms energy: -292.687375 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -62.359 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1381.351207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.351207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.894761 (E_RNA) where: Base-Base interactions energy: -972.299 where: short stacking energy: -421.574 Base-Backbone interact. energy: -1.536 local terms energy: -415.059201 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -59.184 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 7.544 (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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1331.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.728063 (E_RNA) where: Base-Base interactions energy: -930.196 where: short stacking energy: -408.431 Base-Backbone interact. energy: -0.566 local terms energy: -400.965650 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -86.405 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -115.326 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1276.252442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.125136 (E_RNA) where: Base-Base interactions energy: -886.745 where: short stacking energy: -377.372 Base-Backbone interact. energy: -1.357 local terms energy: -390.023809 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -112.292 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1168.967455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.967455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.275925 (E_RNA) where: Base-Base interactions energy: -798.649 where: short stacking energy: -346.612 Base-Backbone interact. energy: -0.824 local terms energy: -369.802761 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -93.559 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1186.969066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.969066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.180163 (E_RNA) where: Base-Base interactions energy: -813.007 where: short stacking energy: -362.618 Base-Backbone interact. energy: -0.726 local terms energy: -373.447322 where: bonds (distance) C4'-P energy: -69.550 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1190.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.328283 (E_RNA) where: Base-Base interactions energy: -825.483 where: short stacking energy: -353.317 Base-Backbone interact. energy: -0.448 local terms energy: -365.396862 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -102.976 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: 149 Temperature: 1.200000 Total energy: -1139.048664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.048664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.460372 (E_RNA) where: Base-Base interactions energy: -816.889 where: short stacking energy: -341.561 Base-Backbone interact. energy: -0.751 local terms energy: -321.820086 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -96.431 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1062.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.294431 (E_RNA) where: Base-Base interactions energy: -729.851 where: short stacking energy: -297.182 Base-Backbone interact. energy: -1.814 local terms energy: -331.629828 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -80.282 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -984.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.089403 (E_RNA) where: Base-Base interactions energy: -696.067 where: short stacking energy: -276.898 Base-Backbone interact. energy: -1.453 local terms energy: -287.569607 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -72.485 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -964.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.912246 (E_RNA) where: Base-Base interactions energy: -664.458 where: short stacking energy: -282.718 Base-Backbone interact. energy: -1.355 local terms energy: -299.100122 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -55.398 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1365.684410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.684410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.768046 (E_RNA) where: Base-Base interactions energy: -945.312 where: short stacking energy: -423.949 Base-Backbone interact. energy: -2.022 local terms energy: -418.434197 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -89.269 flat angles P-C4'-P energy: -66.961 tors. eta vs tors. theta energy: -120.125 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1377.132986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.132986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.578720 (E_RNA) where: Base-Base interactions energy: -946.839 where: short stacking energy: -419.791 Base-Backbone interact. energy: -1.374 local terms energy: -436.365325 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -82.220 flat angles C4'-P-C4' energy: -92.453 flat angles P-C4'-P energy: -63.814 tors. eta vs tors. theta energy: -131.763 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1287.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.305714 (E_RNA) where: Base-Base interactions energy: -890.660 where: short stacking energy: -382.531 Base-Backbone interact. energy: -0.061 local terms energy: -398.584907 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -86.322 flat angles P-C4'-P energy: -62.731 tors. eta vs tors. theta energy: -114.787 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1195.273336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.273336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.748289 (E_RNA) where: Base-Base interactions energy: -813.219 where: short stacking energy: -364.880 Base-Backbone interact. energy: -0.729 local terms energy: -381.800379 where: bonds (distance) C4'-P energy: -78.593 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -96.221 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1201.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.067772 (E_RNA) where: Base-Base interactions energy: -825.420 where: short stacking energy: -382.118 Base-Backbone interact. energy: -0.668 local terms energy: -375.979110 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -117.530 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1179.897576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.897576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.418253 (E_RNA) where: Base-Base interactions energy: -826.976 where: short stacking energy: -355.858 Base-Backbone interact. energy: -0.399 local terms energy: -353.043450 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -97.138 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1119.829538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.829538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.753707 (E_RNA) where: Base-Base interactions energy: -787.746 where: short stacking energy: -332.002 Base-Backbone interact. energy: -1.200 local terms energy: -331.808443 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -74.372 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -88.799 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1025.520010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.520010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.174819 (E_RNA) where: Base-Base interactions energy: -691.769 where: short stacking energy: -298.041 Base-Backbone interact. energy: 0.616 local terms energy: -335.021561 where: bonds (distance) C4'-P energy: -77.906 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -61.997 tors. eta vs tors. theta energy: -65.584 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -981.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.267452 (E_RNA) where: Base-Base interactions energy: -661.648 where: short stacking energy: -277.786 Base-Backbone interact. energy: -1.084 local terms energy: -319.534692 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -67.465 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -940.956867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.956867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.635325 (E_RNA) where: Base-Base interactions energy: -636.691 where: short stacking energy: -275.020 Base-Backbone interact. energy: 4.543 local terms energy: -309.487291 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -66.529 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1370.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.913772 (E_RNA) where: Base-Base interactions energy: -943.963 where: short stacking energy: -399.391 Base-Backbone interact. energy: -0.516 local terms energy: -426.434660 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: -122.352 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1342.883288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.883288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.846996 (E_RNA) where: Base-Base interactions energy: -929.632 where: short stacking energy: -411.153 Base-Backbone interact. energy: -0.812 local terms energy: -420.403400 where: bonds (distance) C4'-P energy: -79.131 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -86.317 flat angles P-C4'-P energy: -64.777 tors. eta vs tors. theta energy: -118.869 Dist. restrs. and SS energy: 7.964 (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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1299.087219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.087219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.830768 (E_RNA) where: Base-Base interactions energy: -895.333 where: short stacking energy: -380.723 Base-Backbone interact. energy: -2.148 local terms energy: -402.350391 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -111.051 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: 151 Temperature: 1.050000 Total energy: -1213.897459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.897459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.332879 (E_RNA) where: Base-Base interactions energy: -836.679 where: short stacking energy: -366.786 Base-Backbone interact. energy: -2.951 local terms energy: -374.702961 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -79.844 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -109.766 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1166.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.762405 (E_RNA) where: Base-Base interactions energy: -807.135 where: short stacking energy: -347.090 Base-Backbone interact. energy: -0.913 local terms energy: -359.714024 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -91.641 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1156.776302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.776302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.891847 (E_RNA) where: Base-Base interactions energy: -801.811 where: short stacking energy: -335.953 Base-Backbone interact. energy: -0.925 local terms energy: -355.156198 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -98.053 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1144.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.995556 (E_RNA) where: Base-Base interactions energy: -802.389 where: short stacking energy: -347.299 Base-Backbone interact. energy: -0.837 local terms energy: -341.769116 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -85.752 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1047.350419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.350419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.026642 (E_RNA) where: Base-Base interactions energy: -742.224 where: short stacking energy: -316.003 Base-Backbone interact. energy: -1.778 local terms energy: -304.025020 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -82.623 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -995.197529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.197529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.392777 (E_RNA) where: Base-Base interactions energy: -688.460 where: short stacking energy: -295.118 Base-Backbone interact. energy: -0.816 local terms energy: -307.116300 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -66.688 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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -940.800098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.800098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.567186 (E_RNA) where: Base-Base interactions energy: -643.975 where: short stacking energy: -261.012 Base-Backbone interact. energy: -0.807 local terms energy: -296.785281 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -54.639 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1395.471068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.471068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.838570 (E_RNA) where: Base-Base interactions energy: -972.660 where: short stacking energy: -440.729 Base-Backbone interact. energy: -1.930 local terms energy: -421.248537 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -86.513 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -128.710 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1356.532197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.532197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.416886 (E_RNA) where: Base-Base interactions energy: -951.644 where: short stacking energy: -431.742 Base-Backbone interact. energy: -1.410 local terms energy: -413.362962 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -61.227 tors. eta vs tors. theta energy: -127.727 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1261.813617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.813617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.586793 (E_RNA) where: Base-Base interactions energy: -868.859 where: short stacking energy: -358.173 Base-Backbone interact. energy: -0.669 local terms energy: -393.059342 where: bonds (distance) C4'-P energy: -72.856 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -110.361 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1236.741991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.741991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.899414 (E_RNA) where: Base-Base interactions energy: -862.941 where: short stacking energy: -378.784 Base-Backbone interact. energy: 1.828 local terms energy: -375.785733 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -109.912 Dist. restrs. and SS energy: 0.157 (S_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: 152 Temperature: 1.100000 Total energy: -1178.604670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.604670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.518460 (E_RNA) where: Base-Base interactions energy: -809.672 where: short stacking energy: -354.204 Base-Backbone interact. energy: -1.249 local terms energy: -368.597405 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -103.449 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1130.584983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.584983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.930911 (E_RNA) where: Base-Base interactions energy: -806.338 where: short stacking energy: -336.397 Base-Backbone interact. energy: 5.314 local terms energy: -329.907307 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -89.353 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1123.282193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.282193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.848838 (E_RNA) where: Base-Base interactions energy: -790.657 where: short stacking energy: -320.866 Base-Backbone interact. energy: -1.210 local terms energy: -331.981328 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -80.956 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1033.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.688878 (E_RNA) where: Base-Base interactions energy: -702.453 where: short stacking energy: -294.325 Base-Backbone interact. energy: -0.489 local terms energy: -331.747676 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -78.812 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -81.818 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -988.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.159148 (E_RNA) where: Base-Base interactions energy: -675.927 where: short stacking energy: -290.828 Base-Backbone interact. energy: 5.015 local terms energy: -318.246395 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -73.220 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -980.269153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.269153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.953269 (E_RNA) where: Base-Base interactions energy: -710.619 where: short stacking energy: -288.492 Base-Backbone interact. energy: 2.360 local terms energy: -272.694188 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -61.479 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1413.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.195629 (E_RNA) where: Base-Base interactions energy: -980.236 where: short stacking energy: -434.069 Base-Backbone interact. energy: -1.179 local terms energy: -432.780872 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -61.642 tors. eta vs tors. theta energy: -133.756 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1369.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.240648 (E_RNA) where: Base-Base interactions energy: -953.886 where: short stacking energy: -415.454 Base-Backbone interact. energy: -0.073 local terms energy: -424.281700 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -77.387 flat angles C4'-P-C4' energy: -88.067 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -132.805 Dist. restrs. and SS energy: 8.845 (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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1324.931322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.931322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.805193 (E_RNA) where: Base-Base interactions energy: -921.256 where: short stacking energy: -399.923 Base-Backbone interact. energy: -0.934 local terms energy: -403.615424 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -72.838 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -121.899 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1245.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.569342 (E_RNA) where: Base-Base interactions energy: -857.732 where: short stacking energy: -360.169 Base-Backbone interact. energy: -1.135 local terms energy: -387.702327 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -102.454 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1217.451831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.833607 (E_RNA) where: Base-Base interactions energy: -849.683 where: short stacking energy: -376.821 Base-Backbone interact. energy: 0.096 local terms energy: -368.246069 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -49.597 tors. eta vs tors. theta energy: -107.447 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1169.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.662114 (E_RNA) where: Base-Base interactions energy: -798.453 where: short stacking energy: -335.460 Base-Backbone interact. energy: -0.945 local terms energy: -371.263955 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -74.568 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -95.719 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1113.888008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.888008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.880605 (E_RNA) where: Base-Base interactions energy: -757.227 where: short stacking energy: -336.722 Base-Backbone interact. energy: -0.953 local terms energy: -356.700667 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -95.890 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1039.638910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.638910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.345366 (E_RNA) where: Base-Base interactions energy: -701.050 where: short stacking energy: -312.048 Base-Backbone interact. energy: 0.637 local terms energy: -339.932592 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -77.557 flat angles C4'-P-C4' energy: -67.314 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -85.570 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1032.653926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.653926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.248053 (E_RNA) where: Base-Base interactions energy: -704.520 where: short stacking energy: -288.125 Base-Backbone interact. energy: 0.503 local terms energy: -329.230719 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -76.523 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -76.236 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -957.519480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.519480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.211114 (E_RNA) where: Base-Base interactions energy: -685.137 where: short stacking energy: -279.200 Base-Backbone interact. energy: 7.552 local terms energy: -280.625585 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -56.951 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1403.518670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.518670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.852719 (E_RNA) where: Base-Base interactions energy: -972.049 where: short stacking energy: -429.752 Base-Backbone interact. energy: -1.238 local terms energy: -430.566000 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -75.246 flat angles C4'-P-C4' energy: -93.255 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -131.808 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1335.858078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.858078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.304776 (E_RNA) where: Base-Base interactions energy: -927.654 where: short stacking energy: -394.616 Base-Backbone interact. energy: -0.231 local terms energy: -418.420040 where: bonds (distance) C4'-P energy: -70.030 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -65.064 tors. eta vs tors. theta energy: -125.122 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1313.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.693249 (E_RNA) where: Base-Base interactions energy: -886.297 where: short stacking energy: -395.271 Base-Backbone interact. energy: 0.555 local terms energy: -427.950941 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -56.294 tors. eta vs tors. theta energy: -125.244 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1279.744931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.744931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.328792 (E_RNA) where: Base-Base interactions energy: -880.963 where: short stacking energy: -394.436 Base-Backbone interact. energy: -0.615 local terms energy: -398.750537 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -120.320 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1205.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.749831 (E_RNA) where: Base-Base interactions energy: -840.160 where: short stacking energy: -374.740 Base-Backbone interact. energy: -0.973 local terms energy: -364.617236 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -103.890 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1166.425806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.425806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.693589 (E_RNA) where: Base-Base interactions energy: -831.892 where: short stacking energy: -348.344 Base-Backbone interact. energy: -1.592 local terms energy: -333.209574 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -74.681 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -92.876 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1095.655920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.655920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.639309 (E_RNA) where: Base-Base interactions energy: -743.013 where: short stacking energy: -313.182 Base-Backbone interact. energy: -1.152 local terms energy: -352.474537 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -81.512 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -82.788 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1039.655457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.655457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.522047 (E_RNA) where: Base-Base interactions energy: -717.344 where: short stacking energy: -315.925 Base-Backbone interact. energy: 0.346 local terms energy: -323.524014 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -76.309 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -973.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.589498 (E_RNA) where: Base-Base interactions energy: -668.974 where: short stacking energy: -274.061 Base-Backbone interact. energy: -0.273 local terms energy: -305.342088 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -74.609 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -55.268 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -940.793872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.793872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.843956 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -260.335 Base-Backbone interact. energy: -1.772 local terms energy: -297.191148 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -55.499 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1393.936790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.936790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.186457 (E_RNA) where: Base-Base interactions energy: -969.605 where: short stacking energy: -401.000 Base-Backbone interact. energy: -2.298 local terms energy: -422.283163 where: bonds (distance) C4'-P energy: -75.183 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -67.822 tors. eta vs tors. theta energy: -125.047 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1335.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.539806 (E_RNA) where: Base-Base interactions energy: -924.380 where: short stacking energy: -409.898 Base-Backbone interact. energy: -0.643 local terms energy: -418.516856 where: bonds (distance) C4'-P energy: -79.968 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -123.103 Dist. restrs. and SS energy: 7.749 (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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1291.665442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.665442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.166531 (E_RNA) where: Base-Base interactions energy: -906.650 where: short stacking energy: -393.220 Base-Backbone interact. energy: -0.866 local terms energy: -384.650771 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -112.204 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1249.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.105820 (E_RNA) where: Base-Base interactions energy: -860.451 where: short stacking energy: -384.838 Base-Backbone interact. energy: -2.391 local terms energy: -387.264273 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -85.043 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -103.421 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1205.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.200359 (E_RNA) where: Base-Base interactions energy: -838.256 where: short stacking energy: -363.838 Base-Backbone interact. energy: 0.112 local terms energy: -368.056169 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -104.330 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1117.650543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.650543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.327058 (E_RNA) where: Base-Base interactions energy: -767.515 where: short stacking energy: -330.799 Base-Backbone interact. energy: -0.243 local terms energy: -350.569504 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -86.952 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1129.289473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.289473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.788169 (E_RNA) where: Base-Base interactions energy: -796.639 where: short stacking energy: -337.483 Base-Backbone interact. energy: -1.772 local terms energy: -331.376809 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -88.114 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1013.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.771546 (E_RNA) where: Base-Base interactions energy: -703.521 where: short stacking energy: -295.882 Base-Backbone interact. energy: -0.505 local terms energy: -310.745921 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -75.255 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -986.487003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.487003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.480545 (E_RNA) where: Base-Base interactions energy: -681.291 where: short stacking energy: -272.890 Base-Backbone interact. energy: -1.633 local terms energy: -304.557062 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -976.678789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.678789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.268686 (E_RNA) where: Base-Base interactions energy: -689.397 where: short stacking energy: -287.015 Base-Backbone interact. energy: -0.985 local terms energy: -286.886715 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -76.794 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1419.972937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.972937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.776775 (E_RNA) where: Base-Base interactions energy: -998.661 where: short stacking energy: -437.519 Base-Backbone interact. energy: -1.903 local terms energy: -420.212805 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -87.686 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -134.274 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1333.486735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.486735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.695952 (E_RNA) where: Base-Base interactions energy: -934.116 where: short stacking energy: -406.559 Base-Backbone interact. energy: -0.413 local terms energy: -405.167082 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -76.416 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -121.733 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1287.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.408212 (E_RNA) where: Base-Base interactions energy: -865.454 where: short stacking energy: -397.289 Base-Backbone interact. energy: 0.080 local terms energy: -423.034363 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -93.807 flat angles P-C4'-P energy: -55.742 tors. eta vs tors. theta energy: -124.336 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1221.970844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.934869 (E_RNA) where: Base-Base interactions energy: -845.711 where: short stacking energy: -378.475 Base-Backbone interact. energy: -0.478 local terms energy: -376.745653 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -116.319 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1205.053727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.053727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.356032 (E_RNA) where: Base-Base interactions energy: -833.631 where: short stacking energy: -365.849 Base-Backbone interact. energy: -0.456 local terms energy: -371.268553 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -81.703 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -107.336 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1159.529728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.529728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.063859 (E_RNA) where: Base-Base interactions energy: -805.042 where: short stacking energy: -344.830 Base-Backbone interact. energy: -0.842 local terms energy: -354.179883 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -105.635 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1104.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.557102 (E_RNA) where: Base-Base interactions energy: -769.058 where: short stacking energy: -312.562 Base-Backbone interact. energy: -0.257 local terms energy: -336.242044 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -74.763 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -83.542 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1000.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.802627 (E_RNA) where: Base-Base interactions energy: -660.008 where: short stacking energy: -286.367 Base-Backbone interact. energy: -0.982 local terms energy: -339.812723 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -78.900 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -71.210 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -990.974463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.974463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.350342 (E_RNA) where: Base-Base interactions energy: -673.840 where: short stacking energy: -278.296 Base-Backbone interact. energy: -1.482 local terms energy: -316.028137 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -63.845 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -965.298490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.298490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.331833 (E_RNA) where: Base-Base interactions energy: -650.643 where: short stacking energy: -281.492 Base-Backbone interact. energy: -2.654 local terms energy: -313.034875 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -71.304 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1405.311750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.552091 (E_RNA) where: Base-Base interactions energy: -970.801 where: short stacking energy: -428.475 Base-Backbone interact. energy: -1.375 local terms energy: -433.375927 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -82.447 flat angles C4'-P-C4' energy: -88.969 flat angles P-C4'-P energy: -55.941 tors. eta vs tors. theta energy: -129.603 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1329.073153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.883991 (E_RNA) where: Base-Base interactions energy: -944.793 where: short stacking energy: -396.219 Base-Backbone interact. energy: 1.870 local terms energy: -391.960249 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -114.863 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1287.123007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.123007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.511569 (E_RNA) where: Base-Base interactions energy: -876.986 where: short stacking energy: -386.500 Base-Backbone interact. energy: 0.022 local terms energy: -410.547115 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -75.091 flat angles C4'-P-C4' energy: -88.897 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -105.387 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1222.292490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.292490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.544730 (E_RNA) where: Base-Base interactions energy: -838.330 where: short stacking energy: -367.559 Base-Backbone interact. energy: -3.138 local terms energy: -381.077117 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -110.611 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1169.912994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.912994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.418893 (E_RNA) where: Base-Base interactions energy: -815.208 where: short stacking energy: -339.342 Base-Backbone interact. energy: -0.648 local terms energy: -354.562669 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -92.987 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1162.514423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.514423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.799007 (E_RNA) where: Base-Base interactions energy: -784.337 where: short stacking energy: -344.270 Base-Backbone interact. energy: -1.970 local terms energy: -377.492544 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -97.187 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1124.404172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.404172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.410691 (E_RNA) where: Base-Base interactions energy: -776.496 where: short stacking energy: -340.968 Base-Backbone interact. energy: -1.468 local terms energy: -347.446183 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -93.682 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1011.557288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.557288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.144615 (E_RNA) where: Base-Base interactions energy: -703.527 where: short stacking energy: -291.467 Base-Backbone interact. energy: -0.702 local terms energy: -307.915993 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -59.261 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -979.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.356162 (E_RNA) where: Base-Base interactions energy: -678.675 where: short stacking energy: -293.168 Base-Backbone interact. energy: 2.633 local terms energy: -304.314753 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -67.571 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -946.099158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.046766 (E_RNA) where: Base-Base interactions energy: -641.405 where: short stacking energy: -269.903 Base-Backbone interact. energy: 0.064 local terms energy: -305.705429 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -62.199 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1352.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.334363 (E_RNA) where: Base-Base interactions energy: -973.734 where: short stacking energy: -401.332 Base-Backbone interact. energy: -0.764 local terms energy: -384.835469 where: bonds (distance) C4'-P energy: -80.755 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -111.758 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1395.507396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.507396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.861569 (E_RNA) where: Base-Base interactions energy: -969.463 where: short stacking energy: -420.542 Base-Backbone interact. energy: -2.205 local terms energy: -424.193789 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -125.374 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1312.642800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.642800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.665840 (E_RNA) where: Base-Base interactions energy: -890.248 where: short stacking energy: -400.143 Base-Backbone interact. energy: -3.306 local terms energy: -420.112082 where: bonds (distance) C4'-P energy: -81.740 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -127.819 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1222.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.539860 (E_RNA) where: Base-Base interactions energy: -839.574 where: short stacking energy: -369.920 Base-Backbone interact. energy: -1.005 local terms energy: -382.960993 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -82.495 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -101.811 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1171.706939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.706939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.007089 (E_RNA) where: Base-Base interactions energy: -803.644 where: short stacking energy: -333.969 Base-Backbone interact. energy: 4.170 local terms energy: -372.533378 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -95.926 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1159.116107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.116107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.818253 (E_RNA) where: Base-Base interactions energy: -816.843 where: short stacking energy: -347.660 Base-Backbone interact. energy: 0.211 local terms energy: -343.186934 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -91.737 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1140.943790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.943790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.966234 (E_RNA) where: Base-Base interactions energy: -796.875 where: short stacking energy: -346.267 Base-Backbone interact. energy: 0.468 local terms energy: -345.559323 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -93.331 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1020.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.187554 (E_RNA) where: Base-Base interactions energy: -711.619 where: short stacking energy: -310.782 Base-Backbone interact. energy: 1.365 local terms energy: -310.933313 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -70.168 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1004.036114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.036114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.712862 (E_RNA) where: Base-Base interactions energy: -692.698 where: short stacking energy: -281.066 Base-Backbone interact. energy: -1.235 local terms energy: -311.779600 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -84.198 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -952.427059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.427059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.207198 (E_RNA) where: Base-Base interactions energy: -636.531 where: short stacking energy: -272.634 Base-Backbone interact. energy: 0.269 local terms energy: -316.945419 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -64.824 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1372.947923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.947923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.647187 (E_RNA) where: Base-Base interactions energy: -958.360 where: short stacking energy: -426.052 Base-Backbone interact. energy: 0.983 local terms energy: -425.269967 where: bonds (distance) C4'-P energy: -75.263 bonds (distance) P-C4' energy: -79.375 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -124.158 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1360.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.159202 (E_RNA) where: Base-Base interactions energy: -935.313 where: short stacking energy: -402.439 Base-Backbone interact. energy: -2.656 local terms energy: -423.189615 where: bonds (distance) C4'-P energy: -73.216 bonds (distance) P-C4' energy: -77.112 flat angles C4'-P-C4' energy: -86.818 flat angles P-C4'-P energy: -55.733 tors. eta vs tors. theta energy: -130.310 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1318.825897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.825897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.826952 (E_RNA) where: Base-Base interactions energy: -906.194 where: short stacking energy: -402.016 Base-Backbone interact. energy: -0.510 local terms energy: -413.122251 where: bonds (distance) C4'-P energy: -65.425 bonds (distance) P-C4' energy: -74.785 flat angles C4'-P-C4' energy: -87.387 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: -123.454 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1236.101749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.101749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.414433 (E_RNA) where: Base-Base interactions energy: -856.613 where: short stacking energy: -390.691 Base-Backbone interact. energy: 0.060 local terms energy: -379.861613 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -80.868 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -109.968 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1195.268462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.268462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.042383 (E_RNA) where: Base-Base interactions energy: -820.902 where: short stacking energy: -339.039 Base-Backbone interact. energy: -0.336 local terms energy: -374.804904 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -103.190 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1141.279243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.279243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.874098 (E_RNA) where: Base-Base interactions energy: -788.151 where: short stacking energy: -330.189 Base-Backbone interact. energy: -0.302 local terms energy: -353.421571 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -79.673 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -91.024 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1136.672341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.672341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.088200 (E_RNA) where: Base-Base interactions energy: -791.342 where: short stacking energy: -329.689 Base-Backbone interact. energy: -0.644 local terms energy: -345.101622 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -95.421 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1040.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.057387 (E_RNA) where: Base-Base interactions energy: -736.178 where: short stacking energy: -309.947 Base-Backbone interact. energy: 1.177 local terms energy: -306.056390 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -78.418 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -991.560696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.560696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.978362 (E_RNA) where: Base-Base interactions energy: -663.191 where: short stacking energy: -266.499 Base-Backbone interact. energy: -1.868 local terms energy: -327.919030 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -978.037164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.037164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.791032 (E_RNA) where: Base-Base interactions energy: -676.537 where: short stacking energy: -292.426 Base-Backbone interact. energy: -0.794 local terms energy: -301.459553 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -88.710 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1387.357169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.357169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.934995 (E_RNA) where: Base-Base interactions energy: -968.899 where: short stacking energy: -427.167 Base-Backbone interact. energy: -1.128 local terms energy: -417.908105 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -128.418 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1328.706098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.706098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.902120 (E_RNA) where: Base-Base interactions energy: -925.104 where: short stacking energy: -396.947 Base-Backbone interact. energy: -2.374 local terms energy: -408.424524 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -74.609 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -118.391 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1294.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.796752 (E_RNA) where: Base-Base interactions energy: -905.395 where: short stacking energy: -402.460 Base-Backbone interact. energy: -1.655 local terms energy: -387.746796 where: bonds (distance) C4'-P energy: -73.062 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -112.927 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: 160 Temperature: 1.050000 Total energy: -1247.929319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.929319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.165471 (E_RNA) where: Base-Base interactions energy: -879.971 where: short stacking energy: -386.432 Base-Backbone interact. energy: -1.840 local terms energy: -366.354520 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -57.068 tors. eta vs tors. theta energy: -101.348 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1192.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.630515 (E_RNA) where: Base-Base interactions energy: -815.341 where: short stacking energy: -359.687 Base-Backbone interact. energy: -2.469 local terms energy: -375.820452 where: bonds (distance) C4'-P energy: -73.924 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -102.783 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1164.569325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.569325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.217075 (E_RNA) where: Base-Base interactions energy: -791.218 where: short stacking energy: -344.834 Base-Backbone interact. energy: -0.982 local terms energy: -373.016531 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -75.498 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -102.624 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1162.065367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.065367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.333563 (E_RNA) where: Base-Base interactions energy: -807.028 where: short stacking energy: -357.504 Base-Backbone interact. energy: -0.208 local terms energy: -356.097787 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -106.285 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1058.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.308175 (E_RNA) where: Base-Base interactions energy: -707.464 where: short stacking energy: -295.922 Base-Backbone interact. energy: -1.385 local terms energy: -350.459312 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -80.557 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -74.158 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -993.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.570415 (E_RNA) where: Base-Base interactions energy: -686.935 where: short stacking energy: -269.864 Base-Backbone interact. energy: -0.506 local terms energy: -306.129224 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -72.112 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -942.618710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.618710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.555943 (E_RNA) where: Base-Base interactions energy: -640.910 where: short stacking energy: -274.435 Base-Backbone interact. energy: 0.505 local terms energy: -303.150907 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -69.414 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1388.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.953515 (E_RNA) where: Base-Base interactions energy: -962.763 where: short stacking energy: -423.329 Base-Backbone interact. energy: 0.721 local terms energy: -426.911374 where: bonds (distance) C4'-P energy: -77.646 bonds (distance) P-C4' energy: -82.390 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 0.167 (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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1305.385710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.226492 (E_RNA) where: Base-Base interactions energy: -905.301 where: short stacking energy: -392.586 Base-Backbone interact. energy: -0.492 local terms energy: -400.433733 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -111.882 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1318.735695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.735695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.151221 (E_RNA) where: Base-Base interactions energy: -915.768 where: short stacking energy: -398.415 Base-Backbone interact. energy: 0.661 local terms energy: -411.043474 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -90.449 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -126.690 Dist. restrs. and SS energy: 7.416 (S_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: 161 Temperature: 1.050000 Total energy: -1225.961797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.961797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.452711 (E_RNA) where: Base-Base interactions energy: -835.143 where: short stacking energy: -349.490 Base-Backbone interact. energy: -0.021 local terms energy: -391.288765 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -82.391 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -64.576 tors. eta vs tors. theta energy: -101.353 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1181.036459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.036459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.675116 (E_RNA) where: Base-Base interactions energy: -822.015 where: short stacking energy: -341.331 Base-Backbone interact. energy: -2.229 local terms energy: -357.431745 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -100.188 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1144.583204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.583204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.111532 (E_RNA) where: Base-Base interactions energy: -791.163 where: short stacking energy: -326.951 Base-Backbone interact. energy: -0.678 local terms energy: -353.270975 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -100.936 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1125.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.846872 (E_RNA) where: Base-Base interactions energy: -762.605 where: short stacking energy: -327.723 Base-Backbone interact. energy: -0.221 local terms energy: -363.020922 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -92.068 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1094.611831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.611831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.268328 (E_RNA) where: Base-Base interactions energy: -786.504 where: short stacking energy: -331.696 Base-Backbone interact. energy: 2.058 local terms energy: -310.822490 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -96.162 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1011.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.543493 (E_RNA) where: Base-Base interactions energy: -713.969 where: short stacking energy: -288.380 Base-Backbone interact. energy: -1.311 local terms energy: -297.263675 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -65.888 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -932.509222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.509222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.270648 (E_RNA) where: Base-Base interactions energy: -641.607 where: short stacking energy: -271.052 Base-Backbone interact. energy: -1.034 local terms energy: -290.629196 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -62.360 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1405.409081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.409081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.790295 (E_RNA) where: Base-Base interactions energy: -966.658 where: short stacking energy: -418.985 Base-Backbone interact. energy: -1.631 local terms energy: -437.500923 where: bonds (distance) C4'-P energy: -76.483 bonds (distance) P-C4' energy: -81.024 flat angles C4'-P-C4' energy: -97.272 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -127.496 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1343.134051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.469894 (E_RNA) where: Base-Base interactions energy: -911.120 where: short stacking energy: -434.585 Base-Backbone interact. energy: -0.313 local terms energy: -432.037426 where: bonds (distance) C4'-P energy: -78.688 bonds (distance) P-C4' energy: -77.005 flat angles C4'-P-C4' energy: -91.609 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -129.597 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1294.925844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.925844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.345400 (E_RNA) where: Base-Base interactions energy: -900.442 where: short stacking energy: -395.057 Base-Backbone interact. energy: -1.361 local terms energy: -401.542329 where: bonds (distance) C4'-P energy: -73.542 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -59.114 tors. eta vs tors. theta energy: -119.916 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1224.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.238443 (E_RNA) where: Base-Base interactions energy: -844.581 where: short stacking energy: -364.247 Base-Backbone interact. energy: -0.986 local terms energy: -379.671497 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -100.755 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1203.253798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.253798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.980452 (E_RNA) where: Base-Base interactions energy: -839.363 where: short stacking energy: -348.959 Base-Backbone interact. energy: -1.222 local terms energy: -363.395817 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -95.933 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1140.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.881716 (E_RNA) where: Base-Base interactions energy: -772.951 where: short stacking energy: -323.178 Base-Backbone interact. energy: -1.504 local terms energy: -366.426276 where: bonds (distance) C4'-P energy: -75.036 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -94.677 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1136.871947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.871947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.806919 (E_RNA) where: Base-Base interactions energy: -803.999 where: short stacking energy: -340.702 Base-Backbone interact. energy: -0.052 local terms energy: -333.755538 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -96.881 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1091.870431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.001171 (E_RNA) where: Base-Base interactions energy: -774.190 where: short stacking energy: -326.333 Base-Backbone interact. energy: 1.725 local terms energy: -320.535990 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -94.298 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1009.792704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.792704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.345427 (E_RNA) where: Base-Base interactions energy: -702.748 where: short stacking energy: -279.206 Base-Backbone interact. energy: 0.730 local terms energy: -308.328103 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -77.311 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -929.043553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.043553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.726373 (E_RNA) where: Base-Base interactions energy: -658.406 where: short stacking energy: -273.452 Base-Backbone interact. energy: -0.409 local terms energy: -270.910751 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -65.242 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1412.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.372492 (E_RNA) where: Base-Base interactions energy: -969.797 where: short stacking energy: -431.670 Base-Backbone interact. energy: -3.256 local terms energy: -440.319367 where: bonds (distance) C4'-P energy: -70.548 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -84.772 flat angles P-C4'-P energy: -65.372 tors. eta vs tors. theta energy: -129.724 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1325.064875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.064875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.732473 (E_RNA) where: Base-Base interactions energy: -917.228 where: short stacking energy: -395.085 Base-Backbone interact. energy: -0.760 local terms energy: -413.744746 where: bonds (distance) C4'-P energy: -72.842 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -57.416 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1317.778378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.778378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.177759 (E_RNA) where: Base-Base interactions energy: -902.310 where: short stacking energy: -411.161 Base-Backbone interact. energy: 0.335 local terms energy: -416.202466 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -71.342 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -120.301 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1252.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.573298 (E_RNA) where: Base-Base interactions energy: -868.147 where: short stacking energy: -373.368 Base-Backbone interact. energy: -0.718 local terms energy: -383.708599 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -105.929 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1199.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.819708 (E_RNA) where: Base-Base interactions energy: -825.181 where: short stacking energy: -367.337 Base-Backbone interact. energy: 0.570 local terms energy: -376.208484 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -70.401 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -61.191 tors. eta vs tors. theta energy: -102.646 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: 163 Temperature: 1.150000 Total energy: -1145.787935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.787935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.523026 (E_RNA) where: Base-Base interactions energy: -772.360 where: short stacking energy: -338.103 Base-Backbone interact. energy: -0.720 local terms energy: -373.442572 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -78.803 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -98.133 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1130.827304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.827304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.100782 (E_RNA) where: Base-Base interactions energy: -794.935 where: short stacking energy: -349.828 Base-Backbone interact. energy: -0.105 local terms energy: -337.061120 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -89.415 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1088.120743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.120743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.121192 (E_RNA) where: Base-Base interactions energy: -755.467 where: short stacking energy: -316.830 Base-Backbone interact. energy: 2.612 local terms energy: -336.266542 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -88.016 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1005.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.222885 (E_RNA) where: Base-Base interactions energy: -687.742 where: short stacking energy: -296.780 Base-Backbone interact. energy: -0.961 local terms energy: -317.519931 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -79.125 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -967.673215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.673215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.389862 (E_RNA) where: Base-Base interactions energy: -687.055 where: short stacking energy: -275.344 Base-Backbone interact. energy: -1.289 local terms energy: -280.046208 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1398.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.917168 (E_RNA) where: Base-Base interactions energy: -981.899 where: short stacking energy: -434.420 Base-Backbone interact. energy: -0.915 local terms energy: -416.103672 where: bonds (distance) C4'-P energy: -75.305 bonds (distance) P-C4' energy: -80.996 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -121.482 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1350.392857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.392857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.117953 (E_RNA) where: Base-Base interactions energy: -941.956 where: short stacking energy: -414.421 Base-Backbone interact. energy: -0.237 local terms energy: -417.924826 where: bonds (distance) C4'-P energy: -72.892 bonds (distance) P-C4' energy: -76.799 flat angles C4'-P-C4' energy: -90.770 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -119.305 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. 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: -1241.362843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.362843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.851151 (E_RNA) where: Base-Base interactions energy: -843.845 where: short stacking energy: -371.742 Base-Backbone interact. energy: -1.340 local terms energy: -396.666578 where: bonds (distance) C4'-P energy: -77.603 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -81.742 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -108.540 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1248.859035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.859035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.227520 (E_RNA) where: Base-Base interactions energy: -879.233 where: short stacking energy: -372.951 Base-Backbone interact. energy: 1.558 local terms energy: -371.552215 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -105.046 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1188.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.882693 (E_RNA) where: Base-Base interactions energy: -817.002 where: short stacking energy: -346.526 Base-Backbone interact. energy: -1.450 local terms energy: -371.431015 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -99.819 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1135.644994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.644994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.232760 (E_RNA) where: Base-Base interactions energy: -790.998 where: short stacking energy: -351.596 Base-Backbone interact. energy: 0.806 local terms energy: -346.040689 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -94.896 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1126.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.076425 (E_RNA) where: Base-Base interactions energy: -772.537 where: short stacking energy: -313.590 Base-Backbone interact. energy: -0.750 local terms energy: -353.789445 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -88.222 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1059.984987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.984987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.610833 (E_RNA) where: Base-Base interactions energy: -744.091 where: short stacking energy: -305.718 Base-Backbone interact. energy: -0.988 local terms energy: -315.531309 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -83.074 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -991.050214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.050214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.704601 (E_RNA) where: Base-Base interactions energy: -679.107 where: short stacking energy: -279.744 Base-Backbone interact. energy: -1.079 local terms energy: -311.518400 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -71.387 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -964.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.264997 (E_RNA) where: Base-Base interactions energy: -673.413 where: short stacking energy: -280.306 Base-Backbone interact. energy: -0.400 local terms energy: -291.452069 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -76.573 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1410.315315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.315315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.581599 (E_RNA) where: Base-Base interactions energy: -985.153 where: short stacking energy: -414.635 Base-Backbone interact. energy: -2.159 local terms energy: -423.269663 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -83.416 flat angles P-C4'-P energy: -65.667 tors. eta vs tors. theta energy: -128.882 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1350.654290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.654290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.676546 (E_RNA) where: Base-Base interactions energy: -918.796 where: short stacking energy: -402.405 Base-Backbone interact. energy: -0.885 local terms energy: -438.995957 where: bonds (distance) C4'-P energy: -85.644 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -116.334 Dist. restrs. and SS energy: 8.022 (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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1277.679007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.679007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.067218 (E_RNA) where: Base-Base interactions energy: -882.165 where: short stacking energy: -385.368 Base-Backbone interact. energy: -0.254 local terms energy: -396.648258 where: bonds (distance) C4'-P energy: -76.705 bonds (distance) P-C4' energy: -81.182 flat angles C4'-P-C4' energy: -80.065 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -102.670 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1260.015374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.015374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.257998 (E_RNA) where: Base-Base interactions energy: -864.722 where: short stacking energy: -378.829 Base-Backbone interact. energy: 0.419 local terms energy: -395.955233 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -106.084 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1204.912922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.912922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.350016 (E_RNA) where: Base-Base interactions energy: -835.526 where: short stacking energy: -362.146 Base-Backbone interact. energy: -1.880 local terms energy: -367.943283 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -63.791 tors. eta vs tors. theta energy: -100.880 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1145.342661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.342661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.009908 (E_RNA) where: Base-Base interactions energy: -794.815 where: short stacking energy: -343.417 Base-Backbone interact. energy: -1.209 local terms energy: -349.985557 where: bonds (distance) C4'-P energy: -61.537 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -82.795 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -86.154 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1135.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.339263 (E_RNA) where: Base-Base interactions energy: -777.214 where: short stacking energy: -320.584 Base-Backbone interact. energy: -0.796 local terms energy: -358.329682 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -89.366 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -995.398933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.398933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.637978 (E_RNA) where: Base-Base interactions energy: -676.804 where: short stacking energy: -277.098 Base-Backbone interact. energy: -1.133 local terms energy: -318.701697 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -62.654 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1051.191651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.701033 (E_RNA) where: Base-Base interactions energy: -722.239 where: short stacking energy: -292.874 Base-Backbone interact. energy: -1.051 local terms energy: -328.411288 where: bonds (distance) C4'-P energy: -75.792 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -70.650 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -958.885167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.885167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.541684 (E_RNA) where: Base-Base interactions energy: -664.925 where: short stacking energy: -281.501 Base-Backbone interact. energy: -0.278 local terms energy: -295.338600 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -64.646 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1397.295795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.295795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.977788 (E_RNA) where: Base-Base interactions energy: -980.190 where: short stacking energy: -433.065 Base-Backbone interact. energy: -0.826 local terms energy: -416.961849 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -125.707 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1367.346748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.346748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.031976 (E_RNA) where: Base-Base interactions energy: -960.209 where: short stacking energy: -416.921 Base-Backbone interact. energy: -0.063 local terms energy: -415.759744 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -88.850 flat angles P-C4'-P energy: -62.256 tors. eta vs tors. theta energy: -130.758 Dist. restrs. and SS energy: 8.685 (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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1253.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.791488 (E_RNA) where: Base-Base interactions energy: -848.241 where: short stacking energy: -372.072 Base-Backbone interact. energy: -0.954 local terms energy: -404.596090 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -91.888 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -106.726 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: 166 Temperature: 1.050000 Total energy: -1246.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.502265 (E_RNA) where: Base-Base interactions energy: -871.330 where: short stacking energy: -382.402 Base-Backbone interact. energy: -1.634 local terms energy: -374.537836 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -79.726 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -110.570 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1201.401157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.401157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.855869 (E_RNA) where: Base-Base interactions energy: -833.263 where: short stacking energy: -335.013 Base-Backbone interact. energy: -0.941 local terms energy: -367.651342 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -83.046 flat angles C4'-P-C4' energy: -71.390 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -92.820 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1125.328061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.328061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.964826 (E_RNA) where: Base-Base interactions energy: -782.221 where: short stacking energy: -330.534 Base-Backbone interact. energy: -0.813 local terms energy: -342.931214 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -76.445 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -82.174 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1115.755679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.755679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.595075 (E_RNA) where: Base-Base interactions energy: -781.066 where: short stacking energy: -326.406 Base-Backbone interact. energy: 0.265 local terms energy: -335.794494 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -100.321 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1049.775917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.775917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.207868 (E_RNA) where: Base-Base interactions energy: -711.750 where: short stacking energy: -299.474 Base-Backbone interact. energy: -1.824 local terms energy: -336.633271 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -77.581 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -973.539990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.539990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.350538 (E_RNA) where: Base-Base interactions energy: -678.537 where: short stacking energy: -280.534 Base-Backbone interact. energy: -0.587 local terms energy: -295.227267 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -64.314 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -953.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.206947 (E_RNA) where: Base-Base interactions energy: -673.548 where: short stacking energy: -292.143 Base-Backbone interact. energy: -0.593 local terms energy: -280.065978 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -67.899 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1412.793514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.793514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.104355 (E_RNA) where: Base-Base interactions energy: -973.507 where: short stacking energy: -427.788 Base-Backbone interact. energy: -1.679 local terms energy: -437.919042 where: bonds (distance) C4'-P energy: -76.611 bonds (distance) P-C4' energy: -79.967 flat angles C4'-P-C4' energy: -86.834 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -132.980 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1327.396651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.396651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.100323 (E_RNA) where: Base-Base interactions energy: -939.082 where: short stacking energy: -408.949 Base-Backbone interact. energy: 0.561 local terms energy: -397.578546 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -88.023 flat angles P-C4'-P energy: -62.825 tors. eta vs tors. theta energy: -118.915 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1252.300235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.300235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.935357 (E_RNA) where: Base-Base interactions energy: -854.636 where: short stacking energy: -380.400 Base-Backbone interact. energy: -1.090 local terms energy: -397.208967 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -89.561 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -117.007 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1198.378629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.419652 (E_RNA) where: Base-Base interactions energy: -824.128 where: short stacking energy: -357.999 Base-Backbone interact. energy: -1.716 local terms energy: -373.575280 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -82.931 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -96.796 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: 167 Temperature: 1.100000 Total energy: -1214.832794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.832794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.240104 (E_RNA) where: Base-Base interactions energy: -830.369 where: short stacking energy: -346.575 Base-Backbone interact. energy: -1.515 local terms energy: -383.355535 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -74.223 flat angles C4'-P-C4' energy: -86.194 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -99.282 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1125.923812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.923812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.450428 (E_RNA) where: Base-Base interactions energy: -784.736 where: short stacking energy: -335.495 Base-Backbone interact. energy: 0.474 local terms energy: -342.188619 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -81.838 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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1093.246313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.246313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.629096 (E_RNA) where: Base-Base interactions energy: -760.803 where: short stacking energy: -313.280 Base-Backbone interact. energy: -1.265 local terms energy: -331.561365 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -77.829 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1004.002843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.002843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.703396 (E_RNA) where: Base-Base interactions energy: -700.109 where: short stacking energy: -307.131 Base-Backbone interact. energy: 0.498 local terms energy: -305.092304 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -68.169 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -984.097361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.097361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.676715 (E_RNA) where: Base-Base interactions energy: -694.237 where: short stacking energy: -265.685 Base-Backbone interact. energy: 3.204 local terms energy: -293.643508 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -64.572 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -950.685931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.685931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.330974 (E_RNA) where: Base-Base interactions energy: -668.012 where: short stacking energy: -274.959 Base-Backbone interact. energy: -1.960 local terms energy: -281.359671 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -70.762 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1383.915709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.915709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.343541 (E_RNA) where: Base-Base interactions energy: -955.299 where: short stacking energy: -405.867 Base-Backbone interact. energy: -1.468 local terms energy: -427.576296 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -83.076 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -122.258 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1314.031225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.031225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.746793 (E_RNA) where: Base-Base interactions energy: -918.346 where: short stacking energy: -400.848 Base-Backbone interact. energy: -0.475 local terms energy: -404.926189 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -61.820 tors. eta vs tors. theta energy: -114.728 Dist. restrs. and SS energy: 9.716 (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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1245.406916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.406916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.530759 (E_RNA) where: Base-Base interactions energy: -868.566 where: short stacking energy: -384.152 Base-Backbone interact. energy: -1.087 local terms energy: -375.877663 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -107.865 Dist. restrs. and SS energy: 0.124 (S_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: 168 Temperature: 1.050000 Total energy: -1198.019245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.019245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.370359 (E_RNA) where: Base-Base interactions energy: -830.897 where: short stacking energy: -364.061 Base-Backbone interact. energy: 0.593 local terms energy: -368.066073 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -103.213 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1199.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.324312 (E_RNA) where: Base-Base interactions energy: -816.757 where: short stacking energy: -338.052 Base-Backbone interact. energy: -1.499 local terms energy: -382.067721 where: bonds (distance) C4'-P energy: -75.665 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -75.201 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -102.601 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: 168 Temperature: 1.150000 Total energy: -1113.121052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.121052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.236670 (E_RNA) where: Base-Base interactions energy: -777.191 where: short stacking energy: -331.535 Base-Backbone interact. energy: 1.783 local terms energy: -338.827966 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -95.333 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1083.080356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.080356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.271262 (E_RNA) where: Base-Base interactions energy: -728.270 where: short stacking energy: -322.407 Base-Backbone interact. energy: -0.998 local terms energy: -354.002360 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -94.823 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1007.083198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.083198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.608279 (E_RNA) where: Base-Base interactions energy: -705.262 where: short stacking energy: -295.372 Base-Backbone interact. energy: -0.824 local terms energy: -301.522527 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -77.402 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -962.430761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.430761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.415061 (E_RNA) where: Base-Base interactions energy: -676.084 where: short stacking energy: -283.184 Base-Backbone interact. energy: -1.864 local terms energy: -285.466885 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -71.684 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -948.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.829275 (E_RNA) where: Base-Base interactions energy: -654.777 where: short stacking energy: -272.960 Base-Backbone interact. energy: 0.021 local terms energy: -294.073604 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -70.786 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1387.481719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.481719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.909280 (E_RNA) where: Base-Base interactions energy: -962.579 where: short stacking energy: -414.925 Base-Backbone interact. energy: -2.884 local terms energy: -422.446824 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -75.793 flat angles C4'-P-C4' energy: -90.332 flat angles P-C4'-P energy: -65.719 tors. eta vs tors. theta energy: -123.528 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1315.450960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.450960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.680854 (E_RNA) where: Base-Base interactions energy: -932.956 where: short stacking energy: -396.006 Base-Backbone interact. energy: -1.552 local terms energy: -389.173610 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -85.646 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -108.387 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1261.316566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.316566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.758091 (E_RNA) where: Base-Base interactions energy: -860.568 where: short stacking energy: -392.827 Base-Backbone interact. energy: -1.640 local terms energy: -400.550147 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: -114.853 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1212.390778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.390778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.447575 (E_RNA) where: Base-Base interactions energy: -839.691 where: short stacking energy: -356.596 Base-Backbone interact. energy: -0.596 local terms energy: -373.160978 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -70.640 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -104.388 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1225.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.885065 (E_RNA) where: Base-Base interactions energy: -849.578 where: short stacking energy: -369.303 Base-Backbone interact. energy: -1.159 local terms energy: -375.147804 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -100.285 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1114.831927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.831927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.521964 (E_RNA) where: Base-Base interactions energy: -776.329 where: short stacking energy: -319.937 Base-Backbone interact. energy: -0.756 local terms energy: -338.436720 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -64.441 tors. eta vs tors. theta energy: -80.428 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1059.664995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.664995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.552582 (E_RNA) where: Base-Base interactions energy: -718.435 where: short stacking energy: -322.165 Base-Backbone interact. energy: -0.482 local terms energy: -341.635992 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -87.444 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1009.071327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.071327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.280473 (E_RNA) where: Base-Base interactions energy: -680.999 where: short stacking energy: -306.540 Base-Backbone interact. energy: -1.044 local terms energy: -328.237233 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -86.270 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -949.259630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.259630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.180839 (E_RNA) where: Base-Base interactions energy: -665.434 where: short stacking energy: -260.657 Base-Backbone interact. energy: -1.120 local terms energy: -283.626843 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -60.105 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -969.475306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.475306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.127210 (E_RNA) where: Base-Base interactions energy: -680.988 where: short stacking energy: -283.930 Base-Backbone interact. energy: -0.875 local terms energy: -288.264251 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -77.148 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1394.901136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.901136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.312493 (E_RNA) where: Base-Base interactions energy: -958.782 where: short stacking energy: -418.014 Base-Backbone interact. energy: -3.414 local terms energy: -433.117123 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -78.382 flat angles C4'-P-C4' energy: -94.543 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -126.307 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1335.323110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.323110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.660707 (E_RNA) where: Base-Base interactions energy: -932.273 where: short stacking energy: -405.906 Base-Backbone interact. energy: -1.305 local terms energy: -408.082735 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -91.262 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -120.240 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1322.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.844167 (E_RNA) where: Base-Base interactions energy: -919.176 where: short stacking energy: -413.508 Base-Backbone interact. energy: -1.237 local terms energy: -402.431879 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -119.612 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1246.787688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.787688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.322274 (E_RNA) where: Base-Base interactions energy: -869.927 where: short stacking energy: -371.251 Base-Backbone interact. energy: 2.248 local terms energy: -379.643432 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -106.149 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: 170 Temperature: 1.100000 Total energy: -1205.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.811483 (E_RNA) where: Base-Base interactions energy: -844.333 where: short stacking energy: -390.888 Base-Backbone interact. energy: -0.601 local terms energy: -361.877559 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -81.559 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -105.319 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1136.739348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.739348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.391805 (E_RNA) where: Base-Base interactions energy: -772.942 where: short stacking energy: -349.126 Base-Backbone interact. energy: -1.188 local terms energy: -363.261910 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -94.092 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1093.805378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.805378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.409384 (E_RNA) where: Base-Base interactions energy: -770.148 where: short stacking energy: -335.577 Base-Backbone interact. energy: -1.075 local terms energy: -323.186258 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -97.514 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -995.032083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.595737 (E_RNA) where: Base-Base interactions energy: -687.647 where: short stacking energy: -283.600 Base-Backbone interact. energy: 3.127 local terms energy: -311.075659 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -62.999 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -976.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.872780 (E_RNA) where: Base-Base interactions energy: -667.221 where: short stacking energy: -264.653 Base-Backbone interact. energy: -4.510 local terms energy: -306.141894 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -57.845 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -956.369531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.369531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.974171 (E_RNA) where: Base-Base interactions energy: -650.153 where: short stacking energy: -282.433 Base-Backbone interact. energy: 0.972 local terms energy: -308.793297 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -76.318 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1378.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.153413 (E_RNA) where: Base-Base interactions energy: -963.327 where: short stacking energy: -415.769 Base-Backbone interact. energy: 0.257 local terms energy: -416.083110 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -114.469 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1336.070141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.070141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.340949 (E_RNA) where: Base-Base interactions energy: -910.064 where: short stacking energy: -405.519 Base-Backbone interact. energy: -1.337 local terms energy: -431.939462 where: bonds (distance) C4'-P energy: -86.141 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -89.530 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -123.509 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1302.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.325510 (E_RNA) where: Base-Base interactions energy: -902.827 where: short stacking energy: -411.622 Base-Backbone interact. energy: 1.068 local terms energy: -401.566987 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -64.247 tors. eta vs tors. theta energy: -118.855 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1216.363758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.363758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.353245 (E_RNA) where: Base-Base interactions energy: -836.956 where: short stacking energy: -363.342 Base-Backbone interact. energy: -1.855 local terms energy: -378.542718 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -87.993 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -103.092 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1195.019226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.019226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.434762 (E_RNA) where: Base-Base interactions energy: -810.613 where: short stacking energy: -366.082 Base-Backbone interact. energy: -1.438 local terms energy: -383.383531 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -83.765 flat angles P-C4'-P energy: -56.754 tors. eta vs tors. theta energy: -103.386 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1119.964358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.964358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.518310 (E_RNA) where: Base-Base interactions energy: -771.015 where: short stacking energy: -321.028 Base-Backbone interact. energy: 2.405 local terms energy: -351.908503 where: bonds (distance) C4'-P energy: -76.577 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -76.600 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -83.079 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1046.856570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.856570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.770860 (E_RNA) where: Base-Base interactions energy: -720.578 where: short stacking energy: -314.822 Base-Backbone interact. energy: 3.106 local terms energy: -330.299298 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1009.715542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.294139 (E_RNA) where: Base-Base interactions energy: -672.794 where: short stacking energy: -279.625 Base-Backbone interact. energy: -0.503 local terms energy: -336.996288 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -62.955 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -968.385623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.385623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.333366 (E_RNA) where: Base-Base interactions energy: -669.303 where: short stacking energy: -282.299 Base-Backbone interact. energy: -1.433 local terms energy: -298.596836 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -61.380 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -942.823339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.823339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.664120 (E_RNA) where: Base-Base interactions energy: -644.298 where: short stacking energy: -270.932 Base-Backbone interact. energy: 0.785 local terms energy: -300.151019 where: bonds (distance) C4'-P energy: -65.972 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -56.673 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1364.314086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.314086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.475989 (E_RNA) where: Base-Base interactions energy: -939.454 where: short stacking energy: -423.909 Base-Backbone interact. energy: -0.574 local terms energy: -431.447281 where: bonds (distance) C4'-P energy: -79.612 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -91.168 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -122.969 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1348.111141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.111141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.539403 (E_RNA) where: Base-Base interactions energy: -931.028 where: short stacking energy: -398.777 Base-Backbone interact. energy: -2.666 local terms energy: -414.845781 where: bonds (distance) C4'-P energy: -74.810 bonds (distance) P-C4' energy: -76.157 flat angles C4'-P-C4' energy: -81.429 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -121.222 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1262.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.684496 (E_RNA) where: Base-Base interactions energy: -856.997 where: short stacking energy: -377.417 Base-Backbone interact. energy: -0.771 local terms energy: -404.916144 where: bonds (distance) C4'-P energy: -68.829 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -114.192 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1283.795611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.795611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.327461 (E_RNA) where: Base-Base interactions energy: -875.181 where: short stacking energy: -380.896 Base-Backbone interact. energy: -0.386 local terms energy: -408.760045 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -91.185 flat angles P-C4'-P energy: -64.294 tors. eta vs tors. theta energy: -112.723 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1175.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.266349 (E_RNA) where: Base-Base interactions energy: -805.931 where: short stacking energy: -359.020 Base-Backbone interact. energy: -0.158 local terms energy: -370.178146 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -87.221 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -101.630 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1083.150311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.150311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.874441 (E_RNA) where: Base-Base interactions energy: -731.568 where: short stacking energy: -330.562 Base-Backbone interact. energy: -0.599 local terms energy: -351.707608 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -92.267 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1047.353611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.353611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.043211 (E_RNA) where: Base-Base interactions energy: -719.307 where: short stacking energy: -322.896 Base-Backbone interact. energy: -0.713 local terms energy: -328.022554 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -86.985 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1026.843516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.843516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.666666 (E_RNA) where: Base-Base interactions energy: -688.383 where: short stacking energy: -282.384 Base-Backbone interact. energy: -0.744 local terms energy: -338.539819 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -76.602 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -951.083184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.083184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.800311 (E_RNA) where: Base-Base interactions energy: -636.306 where: short stacking energy: -261.603 Base-Backbone interact. energy: -1.749 local terms energy: -313.744865 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -968.448335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.448335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.929686 (E_RNA) where: Base-Base interactions energy: -675.804 where: short stacking energy: -288.576 Base-Backbone interact. energy: -0.509 local terms energy: -292.616981 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -66.049 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1400.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.983889 (E_RNA) where: Base-Base interactions energy: -965.386 where: short stacking energy: -423.168 Base-Backbone interact. energy: -0.444 local terms energy: -442.154651 where: bonds (distance) C4'-P energy: -79.768 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -94.623 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -130.577 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1361.318865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.318865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.235759 (E_RNA) where: Base-Base interactions energy: -941.407 where: short stacking energy: -405.001 Base-Backbone interact. energy: 3.369 local terms energy: -424.197758 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -121.816 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1257.517620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.517620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.186961 (E_RNA) where: Base-Base interactions energy: -869.054 where: short stacking energy: -376.860 Base-Backbone interact. energy: -0.992 local terms energy: -388.140315 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -61.364 tors. eta vs tors. theta energy: -100.727 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1263.854680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.854680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.435442 (E_RNA) where: Base-Base interactions energy: -880.916 where: short stacking energy: -384.246 Base-Backbone interact. energy: -0.229 local terms energy: -383.290272 where: bonds (distance) C4'-P energy: -74.305 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -110.357 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1203.794199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.794199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.168991 (E_RNA) where: Base-Base interactions energy: -824.133 where: short stacking energy: -375.957 Base-Backbone interact. energy: -0.627 local terms energy: -379.409048 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -111.210 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1084.448523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.448523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.026416 (E_RNA) where: Base-Base interactions energy: -728.166 where: short stacking energy: -316.930 Base-Backbone interact. energy: -1.094 local terms energy: -355.766256 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -84.595 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1030.667530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.667530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.795019 (E_RNA) where: Base-Base interactions energy: -711.337 where: short stacking energy: -299.085 Base-Backbone interact. energy: -0.926 local terms energy: -319.531704 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -77.189 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -989.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.887256 (E_RNA) where: Base-Base interactions energy: -670.642 where: short stacking energy: -287.357 Base-Backbone interact. energy: -1.349 local terms energy: -318.896011 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -78.689 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: 173 Temperature: 1.300000 Total energy: -952.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.219644 (E_RNA) where: Base-Base interactions energy: -663.356 where: short stacking energy: -274.358 Base-Backbone interact. energy: -0.743 local terms energy: -290.120846 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -67.982 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -962.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.981309 (E_RNA) where: Base-Base interactions energy: -662.532 where: short stacking energy: -280.515 Base-Backbone interact. energy: -0.927 local terms energy: -300.522928 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1371.244653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.244653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.300927 (E_RNA) where: Base-Base interactions energy: -959.812 where: short stacking energy: -420.007 Base-Backbone interact. energy: -1.249 local terms energy: -417.240313 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -123.967 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1349.097373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.097373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.626712 (E_RNA) where: Base-Base interactions energy: -942.838 where: short stacking energy: -416.675 Base-Backbone interact. energy: -0.640 local terms energy: -406.149001 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -125.749 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1309.755838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.755838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.015984 (E_RNA) where: Base-Base interactions energy: -890.306 where: short stacking energy: -388.289 Base-Backbone interact. energy: -0.956 local terms energy: -418.753914 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -94.342 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -116.911 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1246.419654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.419654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.222056 (E_RNA) where: Base-Base interactions energy: -845.535 where: short stacking energy: -370.182 Base-Backbone interact. energy: -1.429 local terms energy: -400.257698 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -88.114 flat angles P-C4'-P energy: -65.457 tors. eta vs tors. theta energy: -111.911 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1196.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.409081 (E_RNA) where: Base-Base interactions energy: -814.913 where: short stacking energy: -355.823 Base-Backbone interact. energy: -1.484 local terms energy: -381.012389 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -107.179 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1097.170527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.170527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.751063 (E_RNA) where: Base-Base interactions energy: -754.379 where: short stacking energy: -327.922 Base-Backbone interact. energy: 0.766 local terms energy: -344.137647 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -91.050 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1023.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.109568 (E_RNA) where: Base-Base interactions energy: -699.168 where: short stacking energy: -308.580 Base-Backbone interact. energy: -1.342 local terms energy: -323.599853 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -79.874 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -981.118625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.118625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.029449 (E_RNA) where: Base-Base interactions energy: -663.552 where: short stacking energy: -293.302 Base-Backbone interact. energy: -0.522 local terms energy: -317.955307 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -69.258 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -960.083787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.083787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.589583 (E_RNA) where: Base-Base interactions energy: -646.411 where: short stacking energy: -263.775 Base-Backbone interact. energy: -0.928 local terms energy: -313.250736 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -75.938 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -65.543 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -981.131212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.131212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.575213 (E_RNA) where: Base-Base interactions energy: -663.000 where: short stacking energy: -271.340 Base-Backbone interact. energy: -0.807 local terms energy: -318.768936 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -77.633 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1380.621102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.621102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.831034 (E_RNA) where: Base-Base interactions energy: -955.198 where: short stacking energy: -427.256 Base-Backbone interact. energy: -0.029 local terms energy: -435.604575 where: bonds (distance) C4'-P energy: -76.753 bonds (distance) P-C4' energy: -73.034 flat angles C4'-P-C4' energy: -88.733 flat angles P-C4'-P energy: -68.605 tors. eta vs tors. theta energy: -128.480 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1353.045523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.873873 (E_RNA) where: Base-Base interactions energy: -937.182 where: short stacking energy: -401.970 Base-Backbone interact. energy: -0.397 local terms energy: -416.295142 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -125.083 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1286.051582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.051582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.775419 (E_RNA) where: Base-Base interactions energy: -888.163 where: short stacking energy: -376.382 Base-Backbone interact. energy: -1.563 local terms energy: -397.049564 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -59.340 tors. eta vs tors. theta energy: -118.391 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1213.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.175458 (E_RNA) where: Base-Base interactions energy: -830.636 where: short stacking energy: -376.271 Base-Backbone interact. energy: 0.346 local terms energy: -383.885600 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -104.121 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1174.352339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.352339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.281008 (E_RNA) where: Base-Base interactions energy: -826.325 where: short stacking energy: -343.609 Base-Backbone interact. energy: -0.935 local terms energy: -348.020462 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -93.405 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1090.670001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.670001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.567676 (E_RNA) where: Base-Base interactions energy: -748.540 where: short stacking energy: -306.743 Base-Backbone interact. energy: -1.929 local terms energy: -341.098125 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -76.221 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1085.165431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.165431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.614215 (E_RNA) where: Base-Base interactions energy: -749.801 where: short stacking energy: -300.136 Base-Backbone interact. energy: -0.504 local terms energy: -335.309574 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -86.693 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -80.694 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -998.632927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.632927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.822221 (E_RNA) where: Base-Base interactions energy: -696.172 where: short stacking energy: -287.940 Base-Backbone interact. energy: 0.331 local terms energy: -303.981485 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -68.773 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -953.297002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.297002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.827464 (E_RNA) where: Base-Base interactions energy: -649.706 where: short stacking energy: -265.163 Base-Backbone interact. energy: 0.934 local terms energy: -305.056148 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -62.231 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -990.033468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.033468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.948953 (E_RNA) where: Base-Base interactions energy: -697.877 where: short stacking energy: -288.857 Base-Backbone interact. energy: -0.350 local terms energy: -292.721409 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -69.763 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1371.892413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.892413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.945116 (E_RNA) where: Base-Base interactions energy: -957.976 where: short stacking energy: -428.544 Base-Backbone interact. energy: -1.548 local terms energy: -421.421577 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -128.563 Dist. restrs. and SS energy: 9.053 (S_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: -1355.897613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.897613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.250320 (E_RNA) where: Base-Base interactions energy: -937.000 where: short stacking energy: -410.419 Base-Backbone interact. energy: 0.015 local terms energy: -419.265228 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -87.014 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -121.640 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1288.517112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.517112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.064789 (E_RNA) where: Base-Base interactions energy: -880.454 where: short stacking energy: -392.099 Base-Backbone interact. energy: -1.326 local terms energy: -407.284935 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -82.743 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -114.777 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1232.861778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.861778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.839278 (E_RNA) where: Base-Base interactions energy: -833.985 where: short stacking energy: -369.073 Base-Backbone interact. energy: -1.281 local terms energy: -398.573477 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -84.185 flat angles P-C4'-P energy: -66.612 tors. eta vs tors. theta energy: -109.563 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1206.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.902949 (E_RNA) where: Base-Base interactions energy: -834.332 where: short stacking energy: -355.651 Base-Backbone interact. energy: 0.442 local terms energy: -373.013305 where: bonds (distance) C4'-P energy: -75.275 bonds (distance) P-C4' energy: -66.403 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -100.723 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1074.075952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.075952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.714080 (E_RNA) where: Base-Base interactions energy: -725.744 where: short stacking energy: -312.228 Base-Backbone interact. energy: -1.792 local terms energy: -347.177595 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -93.228 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1047.022648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.022648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.421011 (E_RNA) where: Base-Base interactions energy: -709.631 where: short stacking energy: -308.218 Base-Backbone interact. energy: -0.353 local terms energy: -337.436471 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -67.963 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -80.559 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1057.387823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.387823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.819489 (E_RNA) where: Base-Base interactions energy: -745.272 where: short stacking energy: -307.142 Base-Backbone interact. energy: 0.171 local terms energy: -312.718795 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -71.228 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -79.429 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -984.174878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.174878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.743866 (E_RNA) where: Base-Base interactions energy: -666.432 where: short stacking energy: -294.176 Base-Backbone interact. energy: -0.255 local terms energy: -318.056881 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -66.349 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -954.450300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.450300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.265023 (E_RNA) where: Base-Base interactions energy: -677.179 where: short stacking energy: -270.029 Base-Backbone interact. energy: 4.527 local terms energy: -282.612860 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -62.307 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1374.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.178178 (E_RNA) where: Base-Base interactions energy: -956.052 where: short stacking energy: -430.485 Base-Backbone interact. energy: -1.403 local terms energy: -422.723349 where: bonds (distance) C4'-P energy: -82.201 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -84.939 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -127.158 Dist. restrs. and SS energy: 5.583 (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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1329.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.157360 (E_RNA) where: Base-Base interactions energy: -920.723 where: short stacking energy: -405.704 Base-Backbone interact. energy: -1.512 local terms energy: -407.922468 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -114.156 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1286.789055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.789055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.151408 (E_RNA) where: Base-Base interactions energy: -877.197 where: short stacking energy: -406.723 Base-Backbone interact. energy: -0.859 local terms energy: -409.095989 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -87.089 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -122.634 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1239.534067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.534067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.829560 (E_RNA) where: Base-Base interactions energy: -878.207 where: short stacking energy: -378.401 Base-Backbone interact. energy: 1.306 local terms energy: -363.928644 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -83.860 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -103.988 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1219.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.378811 (E_RNA) where: Base-Base interactions energy: -843.892 where: short stacking energy: -388.532 Base-Backbone interact. energy: -1.557 local terms energy: -373.930156 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -108.555 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1096.051522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.051522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.443096 (E_RNA) where: Base-Base interactions energy: -738.576 where: short stacking energy: -313.482 Base-Backbone interact. energy: 1.369 local terms energy: -359.236217 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -77.788 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -92.088 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1077.733144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.733144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.579831 (E_RNA) where: Base-Base interactions energy: -719.039 where: short stacking energy: -307.105 Base-Backbone interact. energy: 0.450 local terms energy: -359.991159 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -76.427 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -91.671 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -969.673652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.673652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.774308 (E_RNA) where: Base-Base interactions energy: -669.806 where: short stacking energy: -264.391 Base-Backbone interact. energy: -1.251 local terms energy: -299.717320 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -66.253 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -980.446501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.446501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.265241 (E_RNA) where: Base-Base interactions energy: -680.953 where: short stacking energy: -273.967 Base-Backbone interact. energy: -0.143 local terms energy: -300.169309 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -75.667 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -970.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.669103 (E_RNA) where: Base-Base interactions energy: -668.344 where: short stacking energy: -272.227 Base-Backbone interact. energy: -0.667 local terms energy: -301.657300 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -67.916 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1386.259359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.259359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.575819 (E_RNA) where: Base-Base interactions energy: -956.823 where: short stacking energy: -424.769 Base-Backbone interact. energy: -0.723 local terms energy: -436.029753 where: bonds (distance) C4'-P energy: -81.305 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -62.525 tors. eta vs tors. theta energy: -120.800 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1355.233883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.233883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.073846 (E_RNA) where: Base-Base interactions energy: -947.102 where: short stacking energy: -399.212 Base-Backbone interact. energy: 0.895 local terms energy: -410.866886 where: bonds (distance) C4'-P energy: -78.018 bonds (distance) P-C4' energy: -75.538 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -120.095 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1264.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.936507 (E_RNA) where: Base-Base interactions energy: -885.733 where: short stacking energy: -377.114 Base-Backbone interact. energy: -0.762 local terms energy: -378.442042 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -104.272 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1219.249977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.249977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.720510 (E_RNA) where: Base-Base interactions energy: -852.659 where: short stacking energy: -366.412 Base-Backbone interact. energy: -1.553 local terms energy: -365.509247 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -106.770 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1225.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.808367 (E_RNA) where: Base-Base interactions energy: -853.189 where: short stacking energy: -373.122 Base-Backbone interact. energy: -1.061 local terms energy: -371.557469 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -77.386 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -110.299 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1087.287729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.287729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.739443 (E_RNA) where: Base-Base interactions energy: -721.711 where: short stacking energy: -304.293 Base-Backbone interact. energy: -0.077 local terms energy: -366.950944 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -74.781 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -85.156 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1048.844614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.844614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.027266 (E_RNA) where: Base-Base interactions energy: -733.215 where: short stacking energy: -312.604 Base-Backbone interact. energy: -1.371 local terms energy: -315.440533 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -76.733 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -995.564137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.564137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.658806 (E_RNA) where: Base-Base interactions energy: -682.552 where: short stacking energy: -295.004 Base-Backbone interact. energy: -2.464 local terms energy: -311.642668 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -75.716 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -67.934 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1015.899301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.899301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.167808 (E_RNA) where: Base-Base interactions energy: -712.019 where: short stacking energy: -293.169 Base-Backbone interact. energy: 0.717 local terms energy: -304.865857 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: 0.269 (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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -958.846033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.798096 (E_RNA) where: Base-Base interactions energy: -660.189 where: short stacking energy: -278.544 Base-Backbone interact. energy: 0.162 local terms energy: -299.771326 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -70.785 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1386.893239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.893239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.773668 (E_RNA) where: Base-Base interactions energy: -967.928 where: short stacking energy: -421.284 Base-Backbone interact. energy: -1.073 local terms energy: -425.773376 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -69.088 tors. eta vs tors. theta energy: -121.513 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1310.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.076346 (E_RNA) where: Base-Base interactions energy: -909.928 where: short stacking energy: -403.636 Base-Backbone interact. energy: 0.926 local terms energy: -402.074276 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -90.091 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -119.105 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1330.940576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.940576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.293049 (E_RNA) where: Base-Base interactions energy: -920.227 where: short stacking energy: -398.828 Base-Backbone interact. energy: -1.280 local terms energy: -409.785867 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -109.062 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1239.621109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.621109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.194331 (E_RNA) where: Base-Base interactions energy: -853.521 where: short stacking energy: -365.597 Base-Backbone interact. energy: -0.472 local terms energy: -386.201109 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -113.371 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1207.188727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.188727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.158666 (E_RNA) where: Base-Base interactions energy: -824.423 where: short stacking energy: -369.668 Base-Backbone interact. energy: -0.806 local terms energy: -382.929405 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -78.381 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -107.824 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: 179 Temperature: 1.150000 Total energy: -1084.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.095715 (E_RNA) where: Base-Base interactions energy: -750.006 where: short stacking energy: -340.842 Base-Backbone interact. energy: -0.394 local terms energy: -334.695703 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -85.304 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1055.034906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.034906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.880766 (E_RNA) where: Base-Base interactions energy: -738.051 where: short stacking energy: -309.950 Base-Backbone interact. energy: -0.490 local terms energy: -317.339612 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -87.269 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -994.176573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.176573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.791758 (E_RNA) where: Base-Base interactions energy: -692.203 where: short stacking energy: -293.792 Base-Backbone interact. energy: -1.429 local terms energy: -301.159889 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -78.402 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -994.433132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.433132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.418827 (E_RNA) where: Base-Base interactions energy: -664.510 where: short stacking energy: -280.595 Base-Backbone interact. energy: 0.127 local terms energy: -331.035778 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -71.223 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -968.277831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.277831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.920060 (E_RNA) where: Base-Base interactions energy: -686.703 where: short stacking energy: -286.830 Base-Backbone interact. energy: 0.896 local terms energy: -283.112672 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -64.886 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1387.084774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.084774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.226141 (E_RNA) where: Base-Base interactions energy: -966.062 where: short stacking energy: -428.233 Base-Backbone interact. energy: 0.587 local terms energy: -429.751526 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -65.445 tors. eta vs tors. theta energy: -123.853 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1300.995538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.995538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.162087 (E_RNA) where: Base-Base interactions energy: -900.860 where: short stacking energy: -390.834 Base-Backbone interact. energy: -0.852 local terms energy: -399.449920 where: bonds (distance) C4'-P energy: -76.584 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: 0.167 (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: 180 Temperature: 1.000000 Total energy: -1334.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.849441 (E_RNA) where: Base-Base interactions energy: -917.194 where: short stacking energy: -411.689 Base-Backbone interact. energy: -2.086 local terms energy: -415.568547 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -90.810 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -125.938 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1254.752371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.752371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.872932 (E_RNA) where: Base-Base interactions energy: -853.726 where: short stacking energy: -375.176 Base-Backbone interact. energy: -0.870 local terms energy: -400.276309 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -77.277 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -122.583 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1194.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.724422 (E_RNA) where: Base-Base interactions energy: -814.635 where: short stacking energy: -356.988 Base-Backbone interact. energy: -0.813 local terms energy: -380.276732 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -84.888 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -110.683 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1089.860743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.878788 (E_RNA) where: Base-Base interactions energy: -725.857 where: short stacking energy: -309.492 Base-Backbone interact. energy: 0.145 local terms energy: -365.166769 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -59.751 tors. eta vs tors. theta energy: -93.264 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1041.228962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.228962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.677438 (E_RNA) where: Base-Base interactions energy: -709.349 where: short stacking energy: -292.471 Base-Backbone interact. energy: -1.167 local terms energy: -331.161366 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -81.054 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1009.722769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.722769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.678579 (E_RNA) where: Base-Base interactions energy: -695.307 where: short stacking energy: -285.188 Base-Backbone interact. energy: -0.325 local terms energy: -315.046040 where: bonds (distance) C4'-P energy: -77.559 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -67.885 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1033.788736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.788736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.584483 (E_RNA) where: Base-Base interactions energy: -701.212 where: short stacking energy: -288.033 Base-Backbone interact. energy: 1.947 local terms energy: -335.319758 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -50.154 tors. eta vs tors. theta energy: -81.229 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -946.208110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.208110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.324907 (E_RNA) where: Base-Base interactions energy: -664.786 where: short stacking energy: -261.027 Base-Backbone interact. energy: 0.845 local terms energy: -283.384095 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -65.960 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1383.886971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.886971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.572041 (E_RNA) where: Base-Base interactions energy: -968.379 where: short stacking energy: -430.194 Base-Backbone interact. energy: -1.600 local terms energy: -423.592958 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -87.757 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -128.217 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1370.171833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.171833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.612177 (E_RNA) where: Base-Base interactions energy: -948.587 where: short stacking energy: -412.392 Base-Backbone interact. energy: -0.985 local terms energy: -421.040068 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -61.575 tors. eta vs tors. theta energy: -127.172 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1257.893178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.893178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.487744 (E_RNA) where: Base-Base interactions energy: -878.080 where: short stacking energy: -357.327 Base-Backbone interact. energy: -1.188 local terms energy: -380.220537 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -79.347 flat angles C4'-P-C4' energy: -81.270 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -99.586 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1254.884274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.367299 (E_RNA) where: Base-Base interactions energy: -868.957 where: short stacking energy: -387.293 Base-Backbone interact. energy: 0.740 local terms energy: -387.150197 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -74.211 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -115.375 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1181.607157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.607157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.567145 (E_RNA) where: Base-Base interactions energy: -813.557 where: short stacking energy: -353.271 Base-Backbone interact. energy: -1.062 local terms energy: -367.948483 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -85.738 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -101.943 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1080.967707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.967707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.433398 (E_RNA) where: Base-Base interactions energy: -733.743 where: short stacking energy: -319.472 Base-Backbone interact. energy: -1.319 local terms energy: -346.371169 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -76.654 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: 181 Temperature: 1.200000 Total energy: -1053.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.864509 (E_RNA) where: Base-Base interactions energy: -730.059 where: short stacking energy: -297.681 Base-Backbone interact. energy: -1.557 local terms energy: -322.248261 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -73.758 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1039.087905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.087905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.589912 (E_RNA) where: Base-Base interactions energy: -719.393 where: short stacking energy: -320.276 Base-Backbone interact. energy: -0.634 local terms energy: -319.562220 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -82.157 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1008.205766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.205766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.012243 (E_RNA) where: Base-Base interactions energy: -689.637 where: short stacking energy: -287.038 Base-Backbone interact. energy: 1.391 local terms energy: -320.765795 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -66.234 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -968.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.525234 (E_RNA) where: Base-Base interactions energy: -658.613 where: short stacking energy: -268.867 Base-Backbone interact. energy: -0.255 local terms energy: -310.657262 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1373.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.669555 (E_RNA) where: Base-Base interactions energy: -940.906 where: short stacking energy: -396.781 Base-Backbone interact. energy: -1.758 local terms energy: -431.004839 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -88.999 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -118.730 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1375.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.954772 (E_RNA) where: Base-Base interactions energy: -951.056 where: short stacking energy: -424.676 Base-Backbone interact. energy: -1.438 local terms energy: -432.461508 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -87.619 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -130.310 Dist. restrs. and SS energy: 9.459 (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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1266.118081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.118081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.278272 (E_RNA) where: Base-Base interactions energy: -863.352 where: short stacking energy: -369.129 Base-Backbone interact. energy: -1.114 local terms energy: -401.811685 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -101.694 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1272.222224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.222224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.353933 (E_RNA) where: Base-Base interactions energy: -874.757 where: short stacking energy: -395.388 Base-Backbone interact. energy: -1.080 local terms energy: -396.517191 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1220.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.049385 (E_RNA) where: Base-Base interactions energy: -852.656 where: short stacking energy: -359.755 Base-Backbone interact. energy: -0.351 local terms energy: -368.041489 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -77.151 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -109.219 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1082.915076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.915076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.544577 (E_RNA) where: Base-Base interactions energy: -751.222 where: short stacking energy: -326.101 Base-Backbone interact. energy: -0.727 local terms energy: -331.595040 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -89.924 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: 182 Temperature: 1.200000 Total energy: -1031.500092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.500092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.300415 (E_RNA) where: Base-Base interactions energy: -713.885 where: short stacking energy: -291.350 Base-Backbone interact. energy: -1.092 local terms energy: -317.323999 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -54.548 tors. eta vs tors. theta energy: -72.698 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1036.752684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.752684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.960175 (E_RNA) where: Base-Base interactions energy: -706.599 where: short stacking energy: -308.359 Base-Backbone interact. energy: 1.500 local terms energy: -331.860991 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -75.811 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -84.762 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1019.280381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.280381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.840432 (E_RNA) where: Base-Base interactions energy: -710.672 where: short stacking energy: -287.856 Base-Backbone interact. energy: -0.961 local terms energy: -308.207237 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -75.701 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -964.695062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.695062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.770546 (E_RNA) where: Base-Base interactions energy: -660.765 where: short stacking energy: -268.399 Base-Backbone interact. energy: -0.817 local terms energy: -304.188987 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1409.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.930692 (E_RNA) where: Base-Base interactions energy: -991.794 where: short stacking energy: -418.587 Base-Backbone interact. energy: -0.962 local terms energy: -417.174805 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -89.471 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -126.235 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1318.370514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.370514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.890992 (E_RNA) where: Base-Base interactions energy: -918.887 where: short stacking energy: -389.175 Base-Backbone interact. energy: 2.651 local terms energy: -410.655170 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -121.279 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1253.547737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.547737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.890586 (E_RNA) where: Base-Base interactions energy: -866.482 where: short stacking energy: -370.077 Base-Backbone interact. energy: -0.345 local terms energy: -387.062939 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -103.874 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1258.676901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.676901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.064725 (E_RNA) where: Base-Base interactions energy: -872.781 where: short stacking energy: -385.117 Base-Backbone interact. energy: -1.723 local terms energy: -384.561004 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -89.508 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -113.323 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1223.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.292822 (E_RNA) where: Base-Base interactions energy: -839.330 where: short stacking energy: -377.802 Base-Backbone interact. energy: 0.456 local terms energy: -385.418368 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -73.429 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -108.301 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1080.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.771786 (E_RNA) where: Base-Base interactions energy: -755.947 where: short stacking energy: -328.898 Base-Backbone interact. energy: 4.930 local terms energy: -329.754450 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -87.522 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1096.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.949174 (E_RNA) where: Base-Base interactions energy: -756.455 where: short stacking energy: -332.330 Base-Backbone interact. energy: -1.383 local terms energy: -340.111638 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -91.267 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1038.657314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.657314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.147976 (E_RNA) where: Base-Base interactions energy: -708.339 where: short stacking energy: -292.758 Base-Backbone interact. energy: -0.958 local terms energy: -329.850339 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -73.835 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -975.853799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.853799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.002776 (E_RNA) where: Base-Base interactions energy: -690.781 where: short stacking energy: -290.931 Base-Backbone interact. energy: -1.055 local terms energy: -285.166434 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -68.434 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -949.418056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.418056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.162861 (E_RNA) where: Base-Base interactions energy: -649.620 where: short stacking energy: -276.508 Base-Backbone interact. energy: 1.431 local terms energy: -301.973502 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -69.694 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1382.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.975832 (E_RNA) where: Base-Base interactions energy: -957.971 where: short stacking energy: -410.064 Base-Backbone interact. energy: -3.997 local terms energy: -421.007848 where: bonds (distance) C4'-P energy: -79.895 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1302.680638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.680638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.936659 (E_RNA) where: Base-Base interactions energy: -896.540 where: short stacking energy: -385.186 Base-Backbone interact. energy: -0.911 local terms energy: -412.485890 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -113.374 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1306.245637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.245637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.637434 (E_RNA) where: Base-Base interactions energy: -890.590 where: short stacking energy: -411.562 Base-Backbone interact. energy: -0.191 local terms energy: -415.856466 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -59.386 tors. eta vs tors. theta energy: -117.405 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1237.583091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.583091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.764233 (E_RNA) where: Base-Base interactions energy: -861.824 where: short stacking energy: -371.339 Base-Backbone interact. energy: -0.951 local terms energy: -374.989063 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -111.988 Dist. restrs. and SS energy: 0.181 (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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1185.665517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.665517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.326067 (E_RNA) where: Base-Base interactions energy: -820.404 where: short stacking energy: -355.883 Base-Backbone interact. energy: -1.563 local terms energy: -364.358663 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -102.231 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1111.481390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.481390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.039581 (E_RNA) where: Base-Base interactions energy: -761.964 where: short stacking energy: -331.265 Base-Backbone interact. energy: -0.775 local terms energy: -349.299961 where: bonds (distance) C4'-P energy: -76.939 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -84.382 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1116.527012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.527012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.432840 (E_RNA) where: Base-Base interactions energy: -764.801 where: short stacking energy: -328.329 Base-Backbone interact. energy: -0.848 local terms energy: -351.784273 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -72.601 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1045.314691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.314691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.965215 (E_RNA) where: Base-Base interactions energy: -712.008 where: short stacking energy: -302.030 Base-Backbone interact. energy: 1.390 local terms energy: -335.347339 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -72.877 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -77.918 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -993.351326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.351326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.261582 (E_RNA) where: Base-Base interactions energy: -684.929 where: short stacking energy: -298.225 Base-Backbone interact. energy: -0.981 local terms energy: -308.350831 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -71.990 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -935.755147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.755147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.062891 (E_RNA) where: Base-Base interactions energy: -667.594 where: short stacking energy: -270.610 Base-Backbone interact. energy: 1.358 local terms energy: -270.826678 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -64.417 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1401.886984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.886984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.276635 (E_RNA) where: Base-Base interactions energy: -991.030 where: short stacking energy: -405.117 Base-Backbone interact. energy: 0.990 local terms energy: -412.236297 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -62.460 tors. eta vs tors. theta energy: -117.232 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1310.710451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.710451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.247145 (E_RNA) where: Base-Base interactions energy: -897.047 where: short stacking energy: -411.898 Base-Backbone interact. energy: -0.173 local terms energy: -414.027438 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -84.887 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -118.637 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1286.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.035673 (E_RNA) where: Base-Base interactions energy: -919.262 where: short stacking energy: -394.236 Base-Backbone interact. energy: 0.315 local terms energy: -377.088996 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -78.895 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -113.847 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1227.843334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.843334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.889017 (E_RNA) where: Base-Base interactions energy: -842.837 where: short stacking energy: -365.955 Base-Backbone interact. energy: -0.887 local terms energy: -385.165200 where: bonds (distance) C4'-P energy: -66.106 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -107.432 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1196.970660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.970660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.774969 (E_RNA) where: Base-Base interactions energy: -815.401 where: short stacking energy: -353.085 Base-Backbone interact. energy: 5.219 local terms energy: -387.593211 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -76.571 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -101.570 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1164.616240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.616240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.514474 (E_RNA) where: Base-Base interactions energy: -822.467 where: short stacking energy: -345.354 Base-Backbone interact. energy: -0.184 local terms energy: -342.862819 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -96.056 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1055.880887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.880887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.771226 (E_RNA) where: Base-Base interactions energy: -720.521 where: short stacking energy: -312.022 Base-Backbone interact. energy: 0.007 local terms energy: -336.256929 where: bonds (distance) C4'-P energy: -71.027 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -74.050 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1021.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.233459 (E_RNA) where: Base-Base interactions energy: -715.089 where: short stacking energy: -317.034 Base-Backbone interact. energy: 3.189 local terms energy: -310.333990 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -77.177 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -992.737283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.737283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.322993 (E_RNA) where: Base-Base interactions energy: -691.356 where: short stacking energy: -287.466 Base-Backbone interact. energy: 3.607 local terms energy: -305.574291 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -76.990 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -934.622428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.840871 (E_RNA) where: Base-Base interactions energy: -625.825 where: short stacking energy: -261.255 Base-Backbone interact. energy: -1.441 local terms energy: -308.574961 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -62.381 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1412.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.631007 (E_RNA) where: Base-Base interactions energy: -968.034 where: short stacking energy: -433.474 Base-Backbone interact. energy: -2.447 local terms energy: -443.150651 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -125.888 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1296.951497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.951497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.233238 (E_RNA) where: Base-Base interactions energy: -916.684 where: short stacking energy: -385.129 Base-Backbone interact. energy: -0.341 local terms energy: -381.208080 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -80.626 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -101.206 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1325.610979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.610979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.725373 (E_RNA) where: Base-Base interactions energy: -933.048 where: short stacking energy: -412.366 Base-Backbone interact. energy: -0.358 local terms energy: -399.319420 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -129.113 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1224.365349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.365349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.893556 (E_RNA) where: Base-Base interactions energy: -836.971 where: short stacking energy: -367.628 Base-Backbone interact. energy: -0.002 local terms energy: -387.921185 where: bonds (distance) C4'-P energy: -72.342 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -82.977 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -98.650 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1219.244581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.244581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.887331 (E_RNA) where: Base-Base interactions energy: -850.413 where: short stacking energy: -385.479 Base-Backbone interact. energy: -0.994 local terms energy: -368.480206 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -115.083 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1154.364617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.364617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.616132 (E_RNA) where: Base-Base interactions energy: -821.880 where: short stacking energy: -336.060 Base-Backbone interact. energy: 0.925 local terms energy: -333.661070 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -85.680 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1052.232282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.232282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.794800 (E_RNA) where: Base-Base interactions energy: -728.621 where: short stacking energy: -310.938 Base-Backbone interact. energy: -1.505 local terms energy: -322.669677 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -72.145 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -977.336114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.336114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.971194 (E_RNA) where: Base-Base interactions energy: -694.736 where: short stacking energy: -286.876 Base-Backbone interact. energy: 0.909 local terms energy: -284.144349 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -69.110 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -987.207028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.207028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.557898 (E_RNA) where: Base-Base interactions energy: -684.547 where: short stacking energy: -291.496 Base-Backbone interact. energy: 0.263 local terms energy: -303.273845 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -71.379 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -73.466 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -969.995345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.995345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.209530 (E_RNA) where: Base-Base interactions energy: -669.127 where: short stacking energy: -292.030 Base-Backbone interact. energy: 0.134 local terms energy: -303.216813 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1417.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.683875 (E_RNA) where: Base-Base interactions energy: -987.101 where: short stacking energy: -414.680 Base-Backbone interact. energy: -0.579 local terms energy: -431.003732 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -85.531 flat angles C4'-P-C4' energy: -91.008 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -126.411 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1304.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.344285 (E_RNA) where: Base-Base interactions energy: -904.829 where: short stacking energy: -406.917 Base-Backbone interact. energy: 0.259 local terms energy: -400.774149 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -69.648 flat angles C4'-P-C4' energy: -90.661 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -108.542 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1306.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.673221 (E_RNA) where: Base-Base interactions energy: -899.730 where: short stacking energy: -397.677 Base-Backbone interact. energy: -0.863 local terms energy: -413.079734 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -76.364 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -121.821 Dist. restrs. and SS energy: 6.732 (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: 187 Temperature: 1.050000 Total energy: -1220.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.966509 (E_RNA) where: Base-Base interactions energy: -847.056 where: short stacking energy: -364.012 Base-Backbone interact. energy: -1.312 local terms energy: -372.598819 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -111.882 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1200.636875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.636875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.945653 (E_RNA) where: Base-Base interactions energy: -830.960 where: short stacking energy: -370.447 Base-Backbone interact. energy: -0.919 local terms energy: -369.066638 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -95.945 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1149.644963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.644963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.671535 (E_RNA) where: Base-Base interactions energy: -805.976 where: short stacking energy: -339.049 Base-Backbone interact. energy: -1.093 local terms energy: -343.602066 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -98.184 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1097.433973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.433973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.228626 (E_RNA) where: Base-Base interactions energy: -750.609 where: short stacking energy: -342.252 Base-Backbone interact. energy: -1.150 local terms energy: -346.469120 where: bonds (distance) C4'-P energy: -67.736 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -92.905 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -984.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.944554 (E_RNA) where: Base-Base interactions energy: -656.015 where: short stacking energy: -272.111 Base-Backbone interact. energy: -2.034 local terms energy: -326.895858 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -74.648 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -55.529 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -986.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.748853 (E_RNA) where: Base-Base interactions energy: -670.318 where: short stacking energy: -280.035 Base-Backbone interact. energy: -1.572 local terms energy: -315.858718 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -75.709 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -973.514653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.514653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.539458 (E_RNA) where: Base-Base interactions energy: -671.060 where: short stacking energy: -286.320 Base-Backbone interact. energy: -0.621 local terms energy: -302.858839 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -76.165 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -67.858 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1395.086705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.086705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.644013 (E_RNA) where: Base-Base interactions energy: -990.689 where: short stacking energy: -406.730 Base-Backbone interact. energy: -2.530 local terms energy: -405.424811 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -85.155 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -118.212 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1328.252058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.252058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.868045 (E_RNA) where: Base-Base interactions energy: -908.168 where: short stacking energy: -413.716 Base-Backbone interact. energy: 0.568 local terms energy: -421.267889 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -69.933 tors. eta vs tors. theta energy: -126.033 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1291.512874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.512874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.752917 (E_RNA) where: Base-Base interactions energy: -888.740 where: short stacking energy: -402.073 Base-Backbone interact. energy: -0.250 local terms energy: -409.762701 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -79.735 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -121.161 Dist. restrs. and SS energy: 7.240 (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: 188 Temperature: 1.050000 Total energy: -1229.949808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.949808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.689215 (E_RNA) where: Base-Base interactions energy: -852.696 where: short stacking energy: -360.763 Base-Backbone interact. energy: 1.874 local terms energy: -379.866382 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -77.010 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -95.795 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1224.605372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.605372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.040739 (E_RNA) where: Base-Base interactions energy: -847.288 where: short stacking energy: -370.522 Base-Backbone interact. energy: -0.387 local terms energy: -377.365930 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -111.574 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1155.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.520442 (E_RNA) where: Base-Base interactions energy: -798.362 where: short stacking energy: -360.375 Base-Backbone interact. energy: -0.230 local terms energy: -357.928488 where: bonds (distance) C4'-P energy: -71.027 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -90.653 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1104.111936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.111936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.608776 (E_RNA) where: Base-Base interactions energy: -750.350 where: short stacking energy: -318.135 Base-Backbone interact. energy: 0.846 local terms energy: -355.105545 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -77.791 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -82.170 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -977.275369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.275369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.114721 (E_RNA) where: Base-Base interactions energy: -673.682 where: short stacking energy: -280.495 Base-Backbone interact. energy: 5.681 local terms energy: -310.114117 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -66.426 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1000.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.371022 (E_RNA) where: Base-Base interactions energy: -686.674 where: short stacking energy: -289.407 Base-Backbone interact. energy: -0.646 local terms energy: -314.051553 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -70.363 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -977.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.190351 (E_RNA) where: Base-Base interactions energy: -671.542 where: short stacking energy: -289.922 Base-Backbone interact. energy: 5.441 local terms energy: -312.088466 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -66.719 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -70.648 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1401.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.101352 (E_RNA) where: Base-Base interactions energy: -984.931 where: short stacking energy: -431.366 Base-Backbone interact. energy: 4.249 local terms energy: -421.419761 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -84.753 flat angles P-C4'-P energy: -64.595 tors. eta vs tors. theta energy: -126.995 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1287.933397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.933397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.340360 (E_RNA) where: Base-Base interactions energy: -889.218 where: short stacking energy: -395.863 Base-Backbone interact. energy: 0.192 local terms energy: -399.313761 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -86.489 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -112.686 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1313.217662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.217662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.211950 (E_RNA) where: Base-Base interactions energy: -901.233 where: short stacking energy: -407.272 Base-Backbone interact. energy: -1.216 local terms energy: -417.762764 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -92.440 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -121.584 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1237.001628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.001628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.645362 (E_RNA) where: Base-Base interactions energy: -846.645 where: short stacking energy: -373.705 Base-Backbone interact. energy: 0.014 local terms energy: -391.015127 where: bonds (distance) C4'-P energy: -74.606 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -84.415 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -105.626 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1190.687128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.687128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.329381 (E_RNA) where: Base-Base interactions energy: -828.712 where: short stacking energy: -347.092 Base-Backbone interact. energy: -1.946 local terms energy: -360.671281 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -92.529 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1087.689995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.689995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.317897 (E_RNA) where: Base-Base interactions energy: -736.408 where: short stacking energy: -322.296 Base-Backbone interact. energy: 0.397 local terms energy: -352.306592 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -90.270 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1123.280264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.280264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.418880 (E_RNA) where: Base-Base interactions energy: -784.758 where: short stacking energy: -324.148 Base-Backbone interact. energy: -0.676 local terms energy: -338.984785 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -82.126 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -87.218 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1031.254082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.254082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.951473 (E_RNA) where: Base-Base interactions energy: -693.244 where: short stacking energy: -280.472 Base-Backbone interact. energy: -0.586 local terms energy: -338.121121 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -83.112 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -948.334218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.334218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.597591 (E_RNA) where: Base-Base interactions energy: -654.017 where: short stacking energy: -258.860 Base-Backbone interact. energy: 4.429 local terms energy: -300.009542 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -78.451 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -63.147 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -980.720970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.720970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.004358 (E_RNA) where: Base-Base interactions energy: -690.529 where: short stacking energy: -295.276 Base-Backbone interact. energy: 1.841 local terms energy: -293.317037 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -78.778 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1408.571602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.571602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.938527 (E_RNA) where: Base-Base interactions energy: -977.687 where: short stacking energy: -425.205 Base-Backbone interact. energy: -2.650 local terms energy: -428.601457 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -82.942 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -60.519 tors. eta vs tors. theta energy: -129.671 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1282.023183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.023183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.756428 (E_RNA) where: Base-Base interactions energy: -890.958 where: short stacking energy: -394.304 Base-Backbone interact. energy: -0.703 local terms energy: -391.095913 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -113.006 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1271.699305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.699305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.575371 (E_RNA) where: Base-Base interactions energy: -896.600 where: short stacking energy: -386.465 Base-Backbone interact. energy: -0.937 local terms energy: -381.037731 where: bonds (distance) C4'-P energy: -67.073 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -109.450 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1245.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.493850 (E_RNA) where: Base-Base interactions energy: -842.952 where: short stacking energy: -355.231 Base-Backbone interact. energy: -1.362 local terms energy: -402.178936 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -67.778 tors. eta vs tors. theta energy: -106.613 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1194.149696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.149696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.015227 (E_RNA) where: Base-Base interactions energy: -797.251 where: short stacking energy: -347.554 Base-Backbone interact. energy: -2.884 local terms energy: -394.880278 where: bonds (distance) C4'-P energy: -77.421 bonds (distance) P-C4' energy: -78.989 flat angles C4'-P-C4' energy: -85.483 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -102.967 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1055.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.607823 (E_RNA) where: Base-Base interactions energy: -718.825 where: short stacking energy: -303.610 Base-Backbone interact. energy: -1.576 local terms energy: -336.207111 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -58.132 tors. eta vs tors. theta energy: -87.084 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1137.225832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.225832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.429393 (E_RNA) where: Base-Base interactions energy: -781.419 where: short stacking energy: -339.665 Base-Backbone interact. energy: -1.219 local terms energy: -355.790714 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -75.235 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -99.196 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1025.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.630950 (E_RNA) where: Base-Base interactions energy: -721.503 where: short stacking energy: -292.489 Base-Backbone interact. energy: -0.511 local terms energy: -304.616283 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -79.600 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -995.208638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.208638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.509021 (E_RNA) where: Base-Base interactions energy: -673.921 where: short stacking energy: -286.237 Base-Backbone interact. energy: -0.274 local terms energy: -321.314302 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -80.169 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -928.388376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.388376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.958646 (E_RNA) where: Base-Base interactions energy: -640.995 where: short stacking energy: -256.237 Base-Backbone interact. energy: -1.389 local terms energy: -286.575096 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -61.439 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1406.812756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.812756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.028485 (E_RNA) where: Base-Base interactions energy: -989.713 where: short stacking energy: -427.020 Base-Backbone interact. energy: -0.447 local terms energy: -416.868448 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -130.867 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1321.560735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.560735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.043111 (E_RNA) where: Base-Base interactions energy: -908.840 where: short stacking energy: -412.180 Base-Backbone interact. energy: -1.016 local terms energy: -419.187320 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -73.458 flat angles C4'-P-C4' energy: -92.716 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -122.538 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1258.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.158239 (E_RNA) where: Base-Base interactions energy: -861.309 where: short stacking energy: -389.136 Base-Backbone interact. energy: 0.026 local terms energy: -397.874675 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -111.318 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1234.197936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.197936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.706112 (E_RNA) where: Base-Base interactions energy: -854.195 where: short stacking energy: -371.767 Base-Backbone interact. energy: -0.317 local terms energy: -380.193702 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -99.066 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: 191 Temperature: 1.100000 Total energy: -1206.850524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.221825 (E_RNA) where: Base-Base interactions energy: -843.777 where: short stacking energy: -379.916 Base-Backbone interact. energy: -1.474 local terms energy: -361.971146 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -114.215 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1085.657216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.657216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.232572 (E_RNA) where: Base-Base interactions energy: -723.366 where: short stacking energy: -317.982 Base-Backbone interact. energy: -0.417 local terms energy: -362.449723 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -85.862 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -80.106 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1133.467192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.467192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.989775 (E_RNA) where: Base-Base interactions energy: -794.194 where: short stacking energy: -349.587 Base-Backbone interact. energy: -3.065 local terms energy: -336.730655 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -95.849 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1047.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.053309 (E_RNA) where: Base-Base interactions energy: -706.194 where: short stacking energy: -303.667 Base-Backbone interact. energy: -0.606 local terms energy: -341.253532 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -85.592 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -975.025199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.025199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.020910 (E_RNA) where: Base-Base interactions energy: -672.376 where: short stacking energy: -269.798 Base-Backbone interact. energy: 1.220 local terms energy: -304.864694 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -82.605 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -939.717612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.717612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.330013 (E_RNA) where: Base-Base interactions energy: -664.495 where: short stacking energy: -266.553 Base-Backbone interact. energy: 0.502 local terms energy: -276.337022 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -56.890 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1420.219513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.219513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.761881 (E_RNA) where: Base-Base interactions energy: -987.261 where: short stacking energy: -418.873 Base-Backbone interact. energy: 1.564 local terms energy: -435.065772 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -94.496 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -126.798 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1304.390191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.390191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.662835 (E_RNA) where: Base-Base interactions energy: -908.591 where: short stacking energy: -389.798 Base-Backbone interact. energy: -0.876 local terms energy: -402.195883 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -60.563 tors. eta vs tors. theta energy: -116.123 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1280.898057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.898057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.164062 (E_RNA) where: Base-Base interactions energy: -880.003 where: short stacking energy: -396.255 Base-Backbone interact. energy: -0.367 local terms energy: -400.794248 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -89.468 flat angles P-C4'-P energy: -67.789 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1246.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.206382 (E_RNA) where: Base-Base interactions energy: -844.781 where: short stacking energy: -371.774 Base-Backbone interact. energy: -2.400 local terms energy: -400.025716 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -91.910 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -111.157 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1169.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.038274 (E_RNA) where: Base-Base interactions energy: -821.160 where: short stacking energy: -339.031 Base-Backbone interact. energy: -1.150 local terms energy: -347.728153 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -89.800 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1104.301480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.301480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.754550 (E_RNA) where: Base-Base interactions energy: -763.514 where: short stacking energy: -327.781 Base-Backbone interact. energy: 0.635 local terms energy: -341.875565 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -90.935 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1128.772566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.772566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.475594 (E_RNA) where: Base-Base interactions energy: -787.380 where: short stacking energy: -329.459 Base-Backbone interact. energy: -0.929 local terms energy: -341.166858 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -89.832 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1002.714885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.714885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.561864 (E_RNA) where: Base-Base interactions energy: -681.307 where: short stacking energy: -298.700 Base-Backbone interact. energy: 1.165 local terms energy: -323.420065 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -72.901 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: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -993.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.289698 (E_RNA) where: Base-Base interactions energy: -673.158 where: short stacking energy: -287.785 Base-Backbone interact. energy: -0.815 local terms energy: -320.316895 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -76.080 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: 192 Temperature: 1.350000 Total energy: -931.132234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.132234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.098700 (E_RNA) where: Base-Base interactions energy: -638.509 where: short stacking energy: -266.708 Base-Backbone interact. energy: 2.862 local terms energy: -296.451874 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -63.305 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1389.223729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.223729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.619878 (E_RNA) where: Base-Base interactions energy: -967.297 where: short stacking energy: -401.090 Base-Backbone interact. energy: -2.463 local terms energy: -419.859833 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -82.081 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -117.790 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1315.269223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.269223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.493916 (E_RNA) where: Base-Base interactions energy: -900.614 where: short stacking energy: -403.496 Base-Backbone interact. energy: 0.018 local terms energy: -422.897911 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -88.882 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -126.092 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1271.129239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.129239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.633923 (E_RNA) where: Base-Base interactions energy: -873.046 where: short stacking energy: -371.555 Base-Backbone interact. energy: 0.496 local terms energy: -400.083200 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -79.323 flat angles C4'-P-C4' energy: -84.565 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -105.144 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1241.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.782066 (E_RNA) where: Base-Base interactions energy: -832.722 where: short stacking energy: -372.268 Base-Backbone interact. energy: -0.905 local terms energy: -408.154987 where: bonds (distance) C4'-P energy: -77.063 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -112.338 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1190.401827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.401827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.908075 (E_RNA) where: Base-Base interactions energy: -832.027 where: short stacking energy: -374.055 Base-Backbone interact. energy: -1.924 local terms energy: -356.957674 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -74.963 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -104.687 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1128.551951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.551951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.740399 (E_RNA) where: Base-Base interactions energy: -783.734 where: short stacking energy: -335.497 Base-Backbone interact. energy: 0.602 local terms energy: -345.608370 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -83.429 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -89.626 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1024.048032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.048032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.661008 (E_RNA) where: Base-Base interactions energy: -705.626 where: short stacking energy: -305.864 Base-Backbone interact. energy: -0.842 local terms energy: -318.193070 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -73.559 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -75.550 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1000.187320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.187320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.067671 (E_RNA) where: Base-Base interactions energy: -676.803 where: short stacking energy: -293.685 Base-Backbone interact. energy: -0.297 local terms energy: -323.967228 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -69.465 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -985.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.396978 (E_RNA) where: Base-Base interactions energy: -675.065 where: short stacking energy: -298.993 Base-Backbone interact. energy: -0.631 local terms energy: -310.700907 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -64.466 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -950.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.651489 (E_RNA) where: Base-Base interactions energy: -688.770 where: short stacking energy: -282.946 Base-Backbone interact. energy: -1.755 local terms energy: -260.126162 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -66.892 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1365.971133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.971133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.434094 (E_RNA) where: Base-Base interactions energy: -946.055 where: short stacking energy: -404.311 Base-Backbone interact. energy: -1.209 local terms energy: -419.170182 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -92.233 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -116.880 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: 194 Temperature: 0.950000 Total energy: -1304.470393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.470393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.293169 (E_RNA) where: Base-Base interactions energy: -893.622 where: short stacking energy: -418.258 Base-Backbone interact. energy: -1.659 local terms energy: -417.012640 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -88.653 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -127.029 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1280.800571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.800571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.789526 (E_RNA) where: Base-Base interactions energy: -895.895 where: short stacking energy: -402.246 Base-Backbone interact. energy: 0.288 local terms energy: -386.182117 where: bonds (distance) C4'-P energy: -78.866 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -111.169 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1263.956554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.956554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.394633 (E_RNA) where: Base-Base interactions energy: -880.421 where: short stacking energy: -387.742 Base-Backbone interact. energy: -0.974 local terms energy: -382.998781 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -84.893 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -113.715 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1172.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.798702 (E_RNA) where: Base-Base interactions energy: -815.801 where: short stacking energy: -346.099 Base-Backbone interact. energy: 0.459 local terms energy: -357.457116 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -77.798 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -99.710 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1144.656282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.656282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.936118 (E_RNA) where: Base-Base interactions energy: -761.620 where: short stacking energy: -316.343 Base-Backbone interact. energy: -0.355 local terms energy: -382.960636 where: bonds (distance) C4'-P energy: -77.427 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1009.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.504555 (E_RNA) where: Base-Base interactions energy: -687.155 where: short stacking energy: -284.846 Base-Backbone interact. energy: 0.199 local terms energy: -322.548466 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -61.242 tors. eta vs tors. theta energy: -72.783 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1041.856405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.856405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.264254 (E_RNA) where: Base-Base interactions energy: -729.437 where: short stacking energy: -319.971 Base-Backbone interact. energy: -0.852 local terms energy: -311.975274 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -72.176 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -73.577 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1014.194117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.194117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.758331 (E_RNA) where: Base-Base interactions energy: -712.950 where: short stacking energy: -291.360 Base-Backbone interact. energy: 1.024 local terms energy: -302.832476 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -76.244 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -963.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.551684 (E_RNA) where: Base-Base interactions energy: -654.452 where: short stacking energy: -274.714 Base-Backbone interact. energy: -2.378 local terms energy: -307.721832 where: bonds (distance) C4'-P energy: -69.395 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -73.282 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1372.429003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.429003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.613062 (E_RNA) where: Base-Base interactions energy: -966.366 where: short stacking energy: -418.210 Base-Backbone interact. energy: -0.753 local terms energy: -405.494504 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -81.764 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -116.530 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1322.695007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.695007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.232464 (E_RNA) where: Base-Base interactions energy: -909.501 where: short stacking energy: -392.152 Base-Backbone interact. energy: -0.261 local terms energy: -413.469934 where: bonds (distance) C4'-P energy: -77.171 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -88.957 flat angles P-C4'-P energy: -58.470 tors. eta vs tors. theta energy: -116.035 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1284.844827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.844827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.160381 (E_RNA) where: Base-Base interactions energy: -912.612 where: short stacking energy: -396.126 Base-Backbone interact. energy: -1.201 local terms energy: -379.346660 where: bonds (distance) C4'-P energy: -70.516 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -110.590 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1276.419538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.419538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.117192 (E_RNA) where: Base-Base interactions energy: -888.635 where: short stacking energy: -412.341 Base-Backbone interact. energy: -0.262 local terms energy: -388.219943 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -124.325 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: 195 Temperature: 1.100000 Total energy: -1174.575239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.575239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.023523 (E_RNA) where: Base-Base interactions energy: -817.971 where: short stacking energy: -346.639 Base-Backbone interact. energy: -1.940 local terms energy: -355.112816 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -101.942 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1146.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.396937 (E_RNA) where: Base-Base interactions energy: -807.824 where: short stacking energy: -355.966 Base-Backbone interact. energy: 3.803 local terms energy: -343.376543 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -91.051 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1020.953514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.953514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.221379 (E_RNA) where: Base-Base interactions energy: -704.384 where: short stacking energy: -309.787 Base-Backbone interact. energy: 3.085 local terms energy: -319.921751 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -72.643 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -66.578 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1035.264119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.264119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.055259 (E_RNA) where: Base-Base interactions energy: -712.290 where: short stacking energy: -302.405 Base-Backbone interact. energy: -0.825 local terms energy: -322.939706 where: bonds (distance) C4'-P energy: -74.257 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -72.414 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -977.384473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.384473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.061347 (E_RNA) where: Base-Base interactions energy: -684.412 where: short stacking energy: -281.260 Base-Backbone interact. energy: 3.262 local terms energy: -296.912065 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -68.480 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -932.277666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.277666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.946052 (E_RNA) where: Base-Base interactions energy: -650.801 where: short stacking energy: -256.806 Base-Backbone interact. energy: -2.406 local terms energy: -279.739426 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -55.407 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1401.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.535754 (E_RNA) where: Base-Base interactions energy: -979.945 where: short stacking energy: -435.003 Base-Backbone interact. energy: -2.423 local terms energy: -419.168233 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -127.458 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1310.342343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.969622 (E_RNA) where: Base-Base interactions energy: -890.246 where: short stacking energy: -401.109 Base-Backbone interact. energy: -0.347 local terms energy: -420.376601 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -62.068 tors. eta vs tors. theta energy: -125.727 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1264.928741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.928741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.762883 (E_RNA) where: Base-Base interactions energy: -868.208 where: short stacking energy: -386.827 Base-Backbone interact. energy: -0.686 local terms energy: -396.869604 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -85.495 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -116.191 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: 196 Temperature: 1.050000 Total energy: -1246.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.749579 (E_RNA) where: Base-Base interactions energy: -870.919 where: short stacking energy: -376.902 Base-Backbone interact. energy: 0.603 local terms energy: -381.433249 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1177.952473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.952473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.651521 (E_RNA) where: Base-Base interactions energy: -799.599 where: short stacking energy: -337.688 Base-Backbone interact. energy: 0.833 local terms energy: -379.886061 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -98.594 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1140.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.883463 (E_RNA) where: Base-Base interactions energy: -787.929 where: short stacking energy: -345.160 Base-Backbone interact. energy: -1.091 local terms energy: -351.863348 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -58.411 tors. eta vs tors. theta energy: -88.532 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1052.128327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.128327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.469347 (E_RNA) where: Base-Base interactions energy: -705.341 where: short stacking energy: -304.891 Base-Backbone interact. energy: -0.188 local terms energy: -346.939801 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -80.360 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -995.869668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.435237 (E_RNA) where: Base-Base interactions energy: -688.367 where: short stacking energy: -310.300 Base-Backbone interact. energy: -0.006 local terms energy: -308.061751 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -69.182 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -80.314 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -960.658526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.658526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.494884 (E_RNA) where: Base-Base interactions energy: -660.431 where: short stacking energy: -262.970 Base-Backbone interact. energy: -1.625 local terms energy: -299.438935 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -65.246 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -971.310238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.310238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.031614 (E_RNA) where: Base-Base interactions energy: -667.641 where: short stacking energy: -273.961 Base-Backbone interact. energy: -0.584 local terms energy: -303.806808 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -69.046 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1395.311552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.643458 (E_RNA) where: Base-Base interactions energy: -959.288 where: short stacking energy: -420.817 Base-Backbone interact. energy: -3.097 local terms energy: -433.259353 where: bonds (distance) C4'-P energy: -78.496 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -128.058 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: 197 Temperature: 0.950000 Total energy: -1302.416710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.416710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.766845 (E_RNA) where: Base-Base interactions energy: -887.288 where: short stacking energy: -402.061 Base-Backbone interact. energy: -1.043 local terms energy: -414.435788 where: bonds (distance) C4'-P energy: -77.951 bonds (distance) P-C4' energy: -80.688 flat angles C4'-P-C4' energy: -80.310 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -121.807 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1254.181442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.181442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.978960 (E_RNA) where: Base-Base interactions energy: -851.467 where: short stacking energy: -367.643 Base-Backbone interact. energy: -0.852 local terms energy: -402.659736 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -112.961 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1256.586633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.586633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.961855 (E_RNA) where: Base-Base interactions energy: -886.886 where: short stacking energy: -390.348 Base-Backbone interact. energy: -0.528 local terms energy: -378.547786 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -111.980 Dist. restrs. and SS energy: 9.375 (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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1169.468584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.468584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.228966 (E_RNA) where: Base-Base interactions energy: -805.917 where: short stacking energy: -349.437 Base-Backbone interact. energy: -0.257 local terms energy: -364.054507 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -96.882 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1131.041933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.041933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.802968 (E_RNA) where: Base-Base interactions energy: -776.627 where: short stacking energy: -337.600 Base-Backbone interact. energy: -0.059 local terms energy: -355.116442 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -75.756 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -91.925 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1051.084029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.084029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.349375 (E_RNA) where: Base-Base interactions energy: -711.718 where: short stacking energy: -300.324 Base-Backbone interact. energy: -1.841 local terms energy: -337.790250 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -86.710 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -972.855831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.855831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.685868 (E_RNA) where: Base-Base interactions energy: -680.787 where: short stacking energy: -280.791 Base-Backbone interact. energy: -1.081 local terms energy: -291.817214 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -62.540 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -978.608290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.608290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.457210 (E_RNA) where: Base-Base interactions energy: -660.555 where: short stacking energy: -276.913 Base-Backbone interact. energy: -2.117 local terms energy: -316.785685 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -68.290 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -958.359761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.359761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.569861 (E_RNA) where: Base-Base interactions energy: -668.516 where: short stacking energy: -289.762 Base-Backbone interact. energy: 1.725 local terms energy: -292.778452 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -74.954 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1389.844746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.844746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.482905 (E_RNA) where: Base-Base interactions energy: -947.655 where: short stacking energy: -426.099 Base-Backbone interact. energy: -2.097 local terms energy: -440.731347 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -83.587 flat angles C4'-P-C4' energy: -87.640 flat angles P-C4'-P energy: -61.046 tors. eta vs tors. theta energy: -127.856 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1314.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.891398 (E_RNA) where: Base-Base interactions energy: -893.702 where: short stacking energy: -413.672 Base-Backbone interact. energy: -1.079 local terms energy: -420.110166 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -93.164 flat angles P-C4'-P energy: -68.305 tors. eta vs tors. theta energy: -125.749 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1256.278335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.278335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.430835 (E_RNA) where: Base-Base interactions energy: -882.323 where: short stacking energy: -373.867 Base-Backbone interact. energy: 1.416 local terms energy: -384.523935 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -85.473 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -105.447 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1228.693073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.693073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.453222 (E_RNA) where: Base-Base interactions energy: -830.272 where: short stacking energy: -376.936 Base-Backbone interact. energy: -1.913 local terms energy: -397.268670 where: bonds (distance) C4'-P energy: -74.418 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -90.851 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -113.053 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1182.195512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.195512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.593541 (E_RNA) where: Base-Base interactions energy: -815.044 where: short stacking energy: -354.031 Base-Backbone interact. energy: -0.344 local terms energy: -367.205834 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -59.789 tors. eta vs tors. theta energy: -103.063 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1142.101301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.101301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.990808 (E_RNA) where: Base-Base interactions energy: -784.194 where: short stacking energy: -331.003 Base-Backbone interact. energy: -0.323 local terms energy: -358.474292 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -100.113 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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1054.095628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.095628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.512931 (E_RNA) where: Base-Base interactions energy: -730.847 where: short stacking energy: -309.186 Base-Backbone interact. energy: -1.314 local terms energy: -322.351308 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -79.323 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -983.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.648219 (E_RNA) where: Base-Base interactions energy: -686.385 where: short stacking energy: -300.377 Base-Backbone interact. energy: -1.366 local terms energy: -295.897133 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -73.630 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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -989.287966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.287966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.668410 (E_RNA) where: Base-Base interactions energy: -666.066 where: short stacking energy: -286.594 Base-Backbone interact. energy: -1.442 local terms energy: -323.160021 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -68.388 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -62.776 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: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -950.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.817709 (E_RNA) where: Base-Base interactions energy: -667.307 where: short stacking energy: -280.254 Base-Backbone interact. energy: 3.035 local terms energy: -287.545829 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -64.727 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1404.550390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.550390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.702058 (E_RNA) where: Base-Base interactions energy: -966.371 where: short stacking energy: -428.614 Base-Backbone interact. energy: -2.451 local terms energy: -435.880395 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -61.054 tors. eta vs tors. theta energy: -129.978 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1307.493329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.493329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.074972 (E_RNA) where: Base-Base interactions energy: -893.209 where: short stacking energy: -393.747 Base-Backbone interact. energy: -0.504 local terms energy: -421.361121 where: bonds (distance) C4'-P energy: -86.158 bonds (distance) P-C4' energy: -78.082 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -69.926 tors. eta vs tors. theta energy: -111.001 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1277.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.831635 (E_RNA) where: Base-Base interactions energy: -871.620 where: short stacking energy: -384.153 Base-Backbone interact. energy: -1.579 local terms energy: -404.632728 where: bonds (distance) C4'-P energy: -75.055 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -117.696 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1228.839282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.839282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.684985 (E_RNA) where: Base-Base interactions energy: -830.378 where: short stacking energy: -375.008 Base-Backbone interact. energy: -0.675 local terms energy: -398.632002 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -61.137 tors. eta vs tors. theta energy: -116.813 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1183.148729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.148729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.933349 (E_RNA) where: Base-Base interactions energy: -831.493 where: short stacking energy: -339.972 Base-Backbone interact. energy: -0.327 local terms energy: -352.113365 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -93.995 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1159.425155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.425155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.203693 (E_RNA) where: Base-Base interactions energy: -812.491 where: short stacking energy: -340.962 Base-Backbone interact. energy: -1.980 local terms energy: -345.732253 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -94.598 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1060.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.406757 (E_RNA) where: Base-Base interactions energy: -722.161 where: short stacking energy: -315.012 Base-Backbone interact. energy: -1.529 local terms energy: -337.716568 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -85.068 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1003.772939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.772939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.275197 (E_RNA) where: Base-Base interactions energy: -700.544 where: short stacking energy: -277.880 Base-Backbone interact. energy: -0.163 local terms energy: -304.568183 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -67.824 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1017.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.846242 (E_RNA) where: Base-Base interactions energy: -709.521 where: short stacking energy: -291.131 Base-Backbone interact. energy: -0.330 local terms energy: -307.995140 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -81.233 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -931.981097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.981097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.850955 (E_RNA) where: Base-Base interactions energy: -642.156 where: short stacking energy: -261.778 Base-Backbone interact. energy: -2.332 local terms energy: -288.362210 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -59.062 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1402.580437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.857581 (E_RNA) where: Base-Base interactions energy: -962.938 where: short stacking energy: -429.785 Base-Backbone interact. energy: -1.467 local terms energy: -438.452317 where: bonds (distance) C4'-P energy: -73.284 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -130.529 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1312.693089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.693089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.338465 (E_RNA) where: Base-Base interactions energy: -903.921 where: short stacking energy: -386.822 Base-Backbone interact. energy: -1.440 local terms energy: -415.977687 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -93.319 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -125.571 Dist. restrs. and SS energy: 8.645 (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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1260.548245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.548245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.906395 (E_RNA) where: Base-Base interactions energy: -862.149 where: short stacking energy: -381.251 Base-Backbone interact. energy: -1.319 local terms energy: -397.438218 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -108.336 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1202.241293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.241293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.745890 (E_RNA) where: Base-Base interactions energy: -849.758 where: short stacking energy: -364.490 Base-Backbone interact. energy: -0.666 local terms energy: -352.322111 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -100.054 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1172.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.049850 (E_RNA) where: Base-Base interactions energy: -809.190 where: short stacking energy: -369.986 Base-Backbone interact. energy: 0.001 local terms energy: -363.860764 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -105.601 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1171.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.402614 (E_RNA) where: Base-Base interactions energy: -811.399 where: short stacking energy: -349.297 Base-Backbone interact. energy: 0.156 local terms energy: -361.159800 where: bonds (distance) C4'-P energy: -73.973 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -91.980 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1025.236114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.236114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.531138 (E_RNA) where: Base-Base interactions energy: -692.704 where: short stacking energy: -298.793 Base-Backbone interact. energy: -2.193 local terms energy: -330.634916 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -75.753 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1011.531419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.531419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.362773 (E_RNA) where: Base-Base interactions energy: -688.001 where: short stacking energy: -285.317 Base-Backbone interact. energy: 0.316 local terms energy: -324.678195 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -67.957 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -958.800676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.800676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.064196 (E_RNA) where: Base-Base interactions energy: -667.457 where: short stacking energy: -288.608 Base-Backbone interact. energy: -0.391 local terms energy: -292.216103 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -68.980 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -991.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.906146 (E_RNA) where: Base-Base interactions energy: -684.214 where: short stacking energy: -278.158 Base-Backbone interact. energy: -0.939 local terms energy: -307.752478 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -73.375 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1401.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.192505 (E_RNA) where: Base-Base interactions energy: -970.769 where: short stacking energy: -420.664 Base-Backbone interact. energy: -1.182 local terms energy: -430.241105 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -72.877 flat angles C4'-P-C4' energy: -86.044 flat angles P-C4'-P energy: -71.356 tors. eta vs tors. theta energy: -124.408 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1329.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.456499 (E_RNA) where: Base-Base interactions energy: -917.224 where: short stacking energy: -415.574 Base-Backbone interact. energy: -0.526 local terms energy: -419.706745 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -91.396 flat angles P-C4'-P energy: -63.515 tors. eta vs tors. theta energy: -123.660 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1260.236272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.236272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.780707 (E_RNA) where: Base-Base interactions energy: -866.661 where: short stacking energy: -386.049 Base-Backbone interact. energy: -1.578 local terms energy: -392.542034 where: bonds (distance) C4'-P energy: -70.454 bonds (distance) P-C4' energy: -70.977 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -116.514 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1240.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.390260 (E_RNA) where: Base-Base interactions energy: -871.720 where: short stacking energy: -379.428 Base-Backbone interact. energy: 0.260 local terms energy: -369.930836 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -70.903 flat angles C4'-P-C4' energy: -88.213 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -105.628 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1183.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.807202 (E_RNA) where: Base-Base interactions energy: -802.658 where: short stacking energy: -350.501 Base-Backbone interact. energy: -1.519 local terms energy: -379.630210 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -106.465 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1177.922686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.922686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.032542 (E_RNA) where: Base-Base interactions energy: -820.553 where: short stacking energy: -356.346 Base-Backbone interact. energy: -1.187 local terms energy: -356.293062 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -79.456 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 0.110 (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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1070.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.340506 (E_RNA) where: Base-Base interactions energy: -735.126 where: short stacking energy: -309.091 Base-Backbone interact. energy: -0.164 local terms energy: -336.050237 where: bonds (distance) C4'-P energy: -67.483 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -80.108 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1059.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.736101 (E_RNA) where: Base-Base interactions energy: -726.382 where: short stacking energy: -308.818 Base-Backbone interact. energy: 1.552 local terms energy: -334.905902 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -75.818 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -985.122963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.122963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.822715 (E_RNA) where: Base-Base interactions energy: -679.376 where: short stacking energy: -288.878 Base-Backbone interact. energy: 5.505 local terms energy: -311.951419 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -70.515 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: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -953.322892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.322892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.744447 (E_RNA) where: Base-Base interactions energy: -673.402 where: short stacking energy: -276.287 Base-Backbone interact. energy: -0.806 local terms energy: -280.536433 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -69.195 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1432.606897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.606897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.824503 (E_RNA) where: Base-Base interactions energy: -1004.448 where: short stacking energy: -433.746 Base-Backbone interact. energy: -0.269 local terms energy: -428.108103 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -92.266 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -123.974 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1324.619761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.619761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.521273 (E_RNA) where: Base-Base interactions energy: -922.291 where: short stacking energy: -405.217 Base-Backbone interact. energy: -1.704 local terms energy: -406.525983 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -116.758 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1258.218745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.218745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.178088 (E_RNA) where: Base-Base interactions energy: -843.171 where: short stacking energy: -385.801 Base-Backbone interact. energy: 1.371 local terms energy: -417.378046 where: bonds (distance) C4'-P energy: -84.006 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -113.753 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1210.125932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.125932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.377804 (E_RNA) where: Base-Base interactions energy: -812.499 where: short stacking energy: -361.144 Base-Backbone interact. energy: -0.989 local terms energy: -396.890085 where: bonds (distance) C4'-P energy: -74.900 bonds (distance) P-C4' energy: -83.142 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -97.838 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1179.139995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.139995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.524575 (E_RNA) where: Base-Base interactions energy: -796.303 where: short stacking energy: -358.092 Base-Backbone interact. energy: 0.951 local terms energy: -384.172188 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -107.288 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1137.770330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.770330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.129351 (E_RNA) where: Base-Base interactions energy: -800.688 where: short stacking energy: -343.663 Base-Backbone interact. energy: -0.338 local terms energy: -337.103556 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -84.748 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1059.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.443928 (E_RNA) where: Base-Base interactions energy: -743.591 where: short stacking energy: -316.420 Base-Backbone interact. energy: 0.702 local terms energy: -316.555783 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -77.933 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1024.390647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.390647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.636324 (E_RNA) where: Base-Base interactions energy: -705.454 where: short stacking energy: -312.468 Base-Backbone interact. energy: -1.803 local terms energy: -318.378898 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -90.403 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -990.489330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.489330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.404611 (E_RNA) where: Base-Base interactions energy: -686.556 where: short stacking energy: -284.619 Base-Backbone interact. energy: 1.435 local terms energy: -306.283488 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -78.831 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -985.463193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.463193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.918682 (E_RNA) where: Base-Base interactions energy: -698.794 where: short stacking energy: -287.577 Base-Backbone interact. energy: -1.068 local terms energy: -286.056824 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -74.513 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1409.286075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.286075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.602907 (E_RNA) where: Base-Base interactions energy: -982.367 where: short stacking energy: -430.050 Base-Backbone interact. energy: -2.895 local terms energy: -424.340675 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -92.521 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -130.481 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: 203 Temperature: 0.950000 Total energy: -1346.697504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.697504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.624252 (E_RNA) where: Base-Base interactions energy: -921.732 where: short stacking energy: -419.134 Base-Backbone interact. energy: -1.193 local terms energy: -431.698873 where: bonds (distance) C4'-P energy: -73.113 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -67.058 tors. eta vs tors. theta energy: -131.587 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1251.105021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.105021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.281382 (E_RNA) where: Base-Base interactions energy: -843.154 where: short stacking energy: -375.521 Base-Backbone interact. energy: -0.334 local terms energy: -407.793797 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -83.184 flat angles P-C4'-P energy: -64.499 tors. eta vs tors. theta energy: -111.306 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1222.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.051925 (E_RNA) where: Base-Base interactions energy: -837.747 where: short stacking energy: -366.369 Base-Backbone interact. energy: 5.071 local terms energy: -390.375882 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -103.700 Dist. restrs. and SS energy: 0.132 (S_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: -1166.567148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.567148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.092926 (E_RNA) where: Base-Base interactions energy: -803.342 where: short stacking energy: -342.128 Base-Backbone interact. energy: 0.788 local terms energy: -364.538662 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -101.235 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1138.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.358016 (E_RNA) where: Base-Base interactions energy: -762.737 where: short stacking energy: -337.908 Base-Backbone interact. energy: -0.489 local terms energy: -376.132103 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -81.261 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -88.442 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1051.383200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.383200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.956578 (E_RNA) where: Base-Base interactions energy: -716.567 where: short stacking energy: -304.452 Base-Backbone interact. energy: -1.215 local terms energy: -334.174817 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -77.104 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1031.999444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.999444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.814270 (E_RNA) where: Base-Base interactions energy: -721.974 where: short stacking energy: -294.445 Base-Backbone interact. energy: -0.886 local terms energy: -309.953745 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -74.579 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -968.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.607881 (E_RNA) where: Base-Base interactions energy: -660.169 where: short stacking energy: -282.440 Base-Backbone interact. energy: -0.463 local terms energy: -308.976545 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -76.010 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -70.144 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1030.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.430745 (E_RNA) where: Base-Base interactions energy: -715.682 where: short stacking energy: -288.926 Base-Backbone interact. energy: 2.194 local terms energy: -317.941932 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -84.369 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1414.210756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.210756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.800674 (E_RNA) where: Base-Base interactions energy: -984.685 where: short stacking energy: -402.411 Base-Backbone interact. energy: -3.732 local terms energy: -426.383948 where: bonds (distance) C4'-P energy: -85.306 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -125.880 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1310.862981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.862981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.005416 (E_RNA) where: Base-Base interactions energy: -897.359 where: short stacking energy: -411.855 Base-Backbone interact. energy: -2.010 local terms energy: -419.636185 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -81.052 flat angles C4'-P-C4' energy: -90.685 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -119.590 Dist. restrs. and SS energy: 8.142 (S_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: 204 Temperature: 1.000000 Total energy: -1302.672821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.672821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.789096 (E_RNA) where: Base-Base interactions energy: -879.493 where: short stacking energy: -407.059 Base-Backbone interact. energy: 0.337 local terms energy: -424.633500 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -81.755 flat angles C4'-P-C4' energy: -94.844 flat angles P-C4'-P energy: -66.044 tors. eta vs tors. theta energy: -116.723 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1285.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.966288 (E_RNA) where: Base-Base interactions energy: -872.819 where: short stacking energy: -384.793 Base-Backbone interact. energy: -1.731 local terms energy: -412.415674 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -80.614 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -69.495 tors. eta vs tors. theta energy: -112.866 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1154.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.789683 (E_RNA) where: Base-Base interactions energy: -817.331 where: short stacking energy: -339.650 Base-Backbone interact. energy: 0.299 local terms energy: -337.757884 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -80.514 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1093.566098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.062145 (E_RNA) where: Base-Base interactions energy: -758.760 where: short stacking energy: -328.860 Base-Backbone interact. energy: 1.679 local terms energy: -336.981506 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -85.497 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1053.039570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.039570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.305752 (E_RNA) where: Base-Base interactions energy: -736.577 where: short stacking energy: -313.577 Base-Backbone interact. energy: 1.326 local terms energy: -318.055113 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -60.678 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1066.634555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.634555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.884510 (E_RNA) where: Base-Base interactions energy: -743.482 where: short stacking energy: -311.033 Base-Backbone interact. energy: 5.037 local terms energy: -328.438811 where: bonds (distance) C4'-P energy: -68.680 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -84.174 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1000.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.670852 (E_RNA) where: Base-Base interactions energy: -697.915 where: short stacking energy: -296.664 Base-Backbone interact. energy: 0.712 local terms energy: -303.468355 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -73.983 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -987.693954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.693954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.341227 (E_RNA) where: Base-Base interactions energy: -690.829 where: short stacking energy: -294.744 Base-Backbone interact. energy: -0.341 local terms energy: -297.171616 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -81.170 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1405.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.163331 (E_RNA) where: Base-Base interactions energy: -974.938 where: short stacking energy: -411.657 Base-Backbone interact. energy: -2.171 local terms energy: -429.054255 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -121.918 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1307.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.895618 (E_RNA) where: Base-Base interactions energy: -902.791 where: short stacking energy: -405.998 Base-Backbone interact. energy: -0.323 local terms energy: -410.781177 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -65.565 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -115.672 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1238.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.559741 (E_RNA) where: Base-Base interactions energy: -854.064 where: short stacking energy: -368.676 Base-Backbone interact. energy: -1.294 local terms energy: -383.202385 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -86.779 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -105.084 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1252.486391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.486391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.684923 (E_RNA) where: Base-Base interactions energy: -863.796 where: short stacking energy: -384.789 Base-Backbone interact. energy: -1.023 local terms energy: -387.865535 where: bonds (distance) C4'-P energy: -78.276 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -111.499 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1157.226724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.226724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.578776 (E_RNA) where: Base-Base interactions energy: -792.697 where: short stacking energy: -327.205 Base-Backbone interact. energy: -1.084 local terms energy: -363.797903 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -96.585 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1082.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.445933 (E_RNA) where: Base-Base interactions energy: -768.415 where: short stacking energy: -312.373 Base-Backbone interact. energy: 0.005 local terms energy: -315.036099 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -72.924 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1036.379972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.379972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.072515 (E_RNA) where: Base-Base interactions energy: -712.745 where: short stacking energy: -297.626 Base-Backbone interact. energy: 2.441 local terms energy: -326.768846 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -76.115 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1006.266583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.266583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.822256 (E_RNA) where: Base-Base interactions energy: -703.641 where: short stacking energy: -301.696 Base-Backbone interact. energy: -0.124 local terms energy: -303.057927 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -74.832 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -999.484268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.484268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.135791 (E_RNA) where: Base-Base interactions energy: -696.984 where: short stacking energy: -285.474 Base-Backbone interact. energy: 5.210 local terms energy: -308.362097 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -72.834 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -975.416609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.416609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.355369 (E_RNA) where: Base-Base interactions energy: -659.823 where: short stacking energy: -276.048 Base-Backbone interact. energy: 0.148 local terms energy: -317.679787 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1397.987312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.987312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.386279 (E_RNA) where: Base-Base interactions energy: -978.914 where: short stacking energy: -423.147 Base-Backbone interact. energy: -3.517 local terms energy: -415.955860 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -88.112 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -130.736 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1315.904532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.498845 (E_RNA) where: Base-Base interactions energy: -922.188 where: short stacking energy: -416.652 Base-Backbone interact. energy: -1.020 local terms energy: -399.291213 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -91.302 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -123.832 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1264.826701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.826701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.127256 (E_RNA) where: Base-Base interactions energy: -863.507 where: short stacking energy: -384.664 Base-Backbone interact. energy: -0.492 local terms energy: -401.128794 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -92.400 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -114.320 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1213.633491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.027358 (E_RNA) where: Base-Base interactions energy: -840.750 where: short stacking energy: -346.296 Base-Backbone interact. energy: -1.605 local terms energy: -371.672617 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -75.495 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -104.383 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1177.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.923391 (E_RNA) where: Base-Base interactions energy: -809.018 where: short stacking energy: -364.305 Base-Backbone interact. energy: -0.427 local terms energy: -368.477592 where: bonds (distance) C4'-P energy: -69.638 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -102.236 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1142.207620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.207620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.881396 (E_RNA) where: Base-Base interactions energy: -797.365 where: short stacking energy: -351.470 Base-Backbone interact. energy: -0.719 local terms energy: -344.797804 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -52.254 tors. eta vs tors. theta energy: -87.560 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: 206 Temperature: 1.200000 Total energy: -1050.986104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.986104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.369682 (E_RNA) where: Base-Base interactions energy: -719.378 where: short stacking energy: -308.016 Base-Backbone interact. energy: -1.479 local terms energy: -330.513094 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -72.406 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1016.659405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.659405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.476508 (E_RNA) where: Base-Base interactions energy: -698.677 where: short stacking energy: -286.849 Base-Backbone interact. energy: -0.242 local terms energy: -318.557936 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -65.977 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: 206 Temperature: 1.300000 Total energy: -1019.303480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.303480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.163077 (E_RNA) where: Base-Base interactions energy: -696.794 where: short stacking energy: -305.821 Base-Backbone interact. energy: -1.065 local terms energy: -322.304016 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -77.408 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -953.158879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.158879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.896209 (E_RNA) where: Base-Base interactions energy: -654.343 where: short stacking energy: -276.892 Base-Backbone interact. energy: 1.378 local terms energy: -300.931537 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -74.022 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1417.159723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.159723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.204407 (E_RNA) where: Base-Base interactions energy: -971.389 where: short stacking energy: -418.317 Base-Backbone interact. energy: -2.774 local terms energy: -443.042344 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -94.787 flat angles P-C4'-P energy: -70.929 tors. eta vs tors. theta energy: -124.461 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1293.706123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.706123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.063305 (E_RNA) where: Base-Base interactions energy: -895.909 where: short stacking energy: -401.316 Base-Backbone interact. energy: -1.528 local terms energy: -402.626485 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -77.694 flat angles C4'-P-C4' energy: -86.770 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -111.785 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1286.887423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.887423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.843600 (E_RNA) where: Base-Base interactions energy: -888.185 where: short stacking energy: -408.502 Base-Backbone interact. energy: -1.034 local terms energy: -399.625225 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -122.762 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1202.703554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.703554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.058255 (E_RNA) where: Base-Base interactions energy: -821.400 where: short stacking energy: -348.049 Base-Backbone interact. energy: -0.806 local terms energy: -380.852427 where: bonds (distance) C4'-P energy: -77.870 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -47.797 tors. eta vs tors. theta energy: -95.068 Dist. restrs. and SS energy: 0.355 (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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1178.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.824483 (E_RNA) where: Base-Base interactions energy: -823.301 where: short stacking energy: -362.841 Base-Backbone interact. energy: -1.137 local terms energy: -355.386692 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -100.636 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: 207 Temperature: 1.150000 Total energy: -1143.644044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.644044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.337965 (E_RNA) where: Base-Base interactions energy: -788.902 where: short stacking energy: -343.866 Base-Backbone interact. energy: -0.996 local terms energy: -354.440087 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -95.962 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1028.941476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.941476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.575044 (E_RNA) where: Base-Base interactions energy: -724.203 where: short stacking energy: -326.382 Base-Backbone interact. energy: -1.554 local terms energy: -303.818445 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -85.938 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1034.496315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.496315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.355643 (E_RNA) where: Base-Base interactions energy: -723.179 where: short stacking energy: -306.253 Base-Backbone interact. energy: 0.591 local terms energy: -312.767747 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -71.242 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -987.729016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.729016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.369928 (E_RNA) where: Base-Base interactions energy: -679.295 where: short stacking energy: -280.340 Base-Backbone interact. energy: 2.338 local terms energy: -311.412901 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -66.447 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -953.233636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.233636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.983251 (E_RNA) where: Base-Base interactions energy: -645.884 where: short stacking energy: -264.511 Base-Backbone interact. energy: 3.856 local terms energy: -311.954913 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -60.201 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1419.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.482103 (E_RNA) where: Base-Base interactions energy: -983.906 where: short stacking energy: -439.330 Base-Backbone interact. energy: -3.646 local terms energy: -432.930166 where: bonds (distance) C4'-P energy: -76.282 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -66.734 tors. eta vs tors. theta energy: -131.400 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1300.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.903836 (E_RNA) where: Base-Base interactions energy: -880.171 where: short stacking energy: -383.640 Base-Backbone interact. energy: -1.506 local terms energy: -423.227024 where: bonds (distance) C4'-P energy: -75.784 bonds (distance) P-C4' energy: -76.763 flat angles C4'-P-C4' energy: -98.162 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -107.252 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1283.596748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.596748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.928616 (E_RNA) where: Base-Base interactions energy: -877.700 where: short stacking energy: -387.935 Base-Backbone interact. energy: -0.262 local terms energy: -405.966235 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -111.634 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1212.980138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.980138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.524983 (E_RNA) where: Base-Base interactions energy: -826.055 where: short stacking energy: -364.180 Base-Backbone interact. energy: -1.053 local terms energy: -386.416310 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -106.957 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1197.343954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.343954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.749729 (E_RNA) where: Base-Base interactions energy: -837.929 where: short stacking energy: -362.413 Base-Backbone interact. energy: -0.544 local terms energy: -359.276154 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -102.902 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1137.977946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.567879 (E_RNA) where: Base-Base interactions energy: -787.455 where: short stacking energy: -339.028 Base-Backbone interact. energy: -1.481 local terms energy: -349.631528 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -93.847 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1043.694579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.694579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.109743 (E_RNA) where: Base-Base interactions energy: -714.131 where: short stacking energy: -319.077 Base-Backbone interact. energy: 0.354 local terms energy: -330.333421 where: bonds (distance) C4'-P energy: -64.933 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -86.071 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1006.971452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.868747 (E_RNA) where: Base-Base interactions energy: -699.039 where: short stacking energy: -280.108 Base-Backbone interact. energy: 2.583 local terms energy: -311.412531 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -74.231 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -992.377689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.377689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.113794 (E_RNA) where: Base-Base interactions energy: -693.187 where: short stacking energy: -287.311 Base-Backbone interact. energy: -0.667 local terms energy: -299.259599 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -75.060 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -944.590665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.590665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.826322 (E_RNA) where: Base-Base interactions energy: -667.564 where: short stacking energy: -267.342 Base-Backbone interact. energy: -0.517 local terms energy: -276.745375 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.236 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1427.075539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.075539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.374682 (E_RNA) where: Base-Base interactions energy: -986.366 where: short stacking energy: -438.275 Base-Backbone interact. energy: -1.949 local terms energy: -439.059184 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -73.256 flat angles C4'-P-C4' energy: -90.094 flat angles P-C4'-P energy: -69.386 tors. eta vs tors. theta energy: -129.284 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1331.482970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.482970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.686417 (E_RNA) where: Base-Base interactions energy: -936.949 where: short stacking energy: -405.242 Base-Backbone interact. energy: -1.812 local terms energy: -400.924888 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -78.787 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -116.583 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1267.524263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.524263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.016235 (E_RNA) where: Base-Base interactions energy: -865.982 where: short stacking energy: -380.006 Base-Backbone interact. energy: -1.014 local terms energy: -401.020496 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -91.208 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -109.025 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1215.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.163287 (E_RNA) where: Base-Base interactions energy: -830.757 where: short stacking energy: -355.589 Base-Backbone interact. energy: 2.071 local terms energy: -387.477383 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -86.481 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -103.730 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1205.265419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.265419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.944043 (E_RNA) where: Base-Base interactions energy: -833.703 where: short stacking energy: -369.969 Base-Backbone interact. energy: -0.494 local terms energy: -371.747134 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -103.755 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1149.611074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.611074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.673854 (E_RNA) where: Base-Base interactions energy: -791.016 where: short stacking energy: -334.929 Base-Backbone interact. energy: -1.333 local terms energy: -359.324250 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -84.505 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -93.396 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1065.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.295610 (E_RNA) where: Base-Base interactions energy: -735.537 where: short stacking energy: -310.781 Base-Backbone interact. energy: -0.505 local terms energy: -330.253342 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -90.575 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1004.984464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.984464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.886602 (E_RNA) where: Base-Base interactions energy: -683.822 where: short stacking energy: -284.649 Base-Backbone interact. energy: -1.615 local terms energy: -320.449904 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -68.041 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: 209 Temperature: 1.300000 Total energy: -963.037171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.037171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.591022 (E_RNA) where: Base-Base interactions energy: -670.687 where: short stacking energy: -279.802 Base-Backbone interact. energy: -0.124 local terms energy: -292.780279 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -64.210 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -951.452899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.452899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.426815 (E_RNA) where: Base-Base interactions energy: -667.051 where: short stacking energy: -268.434 Base-Backbone interact. energy: 0.227 local terms energy: -285.603531 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -62.965 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1417.726403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.726403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.603542 (E_RNA) where: Base-Base interactions energy: -985.720 where: short stacking energy: -432.532 Base-Backbone interact. energy: -2.382 local terms energy: -430.502256 where: bonds (distance) C4'-P energy: -78.051 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -134.455 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1300.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.945219 (E_RNA) where: Base-Base interactions energy: -921.603 where: short stacking energy: -402.330 Base-Backbone interact. energy: -0.838 local terms energy: -387.503640 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1260.335660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.335660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.678745 (E_RNA) where: Base-Base interactions energy: -874.791 where: short stacking energy: -397.315 Base-Backbone interact. energy: -0.978 local terms energy: -384.910032 where: bonds (distance) C4'-P energy: -62.290 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -50.824 tors. eta vs tors. theta energy: -119.770 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1223.755823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.755823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.177439 (E_RNA) where: Base-Base interactions energy: -822.537 where: short stacking energy: -354.406 Base-Backbone interact. energy: 0.159 local terms energy: -401.800031 where: bonds (distance) C4'-P energy: -85.986 bonds (distance) P-C4' energy: -74.632 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -106.596 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1175.127958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.127958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.619989 (E_RNA) where: Base-Base interactions energy: -801.372 where: short stacking energy: -332.266 Base-Backbone interact. energy: 0.116 local terms energy: -374.364402 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -62.548 tors. eta vs tors. theta energy: -91.190 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1160.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.840447 (E_RNA) where: Base-Base interactions energy: -781.621 where: short stacking energy: -330.454 Base-Backbone interact. energy: -0.182 local terms energy: -380.037347 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -82.900 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1053.034885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.034885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.287857 (E_RNA) where: Base-Base interactions energy: -723.207 where: short stacking energy: -301.721 Base-Backbone interact. energy: -0.689 local terms energy: -330.391837 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -74.766 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -60.647 tors. eta vs tors. theta energy: -85.942 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -970.872767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.872767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.334932 (E_RNA) where: Base-Base interactions energy: -655.479 where: short stacking energy: -272.041 Base-Backbone interact. energy: -1.909 local terms energy: -313.947372 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -72.534 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -67.332 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -982.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.256116 (E_RNA) where: Base-Base interactions energy: -656.804 where: short stacking energy: -277.469 Base-Backbone interact. energy: -1.107 local terms energy: -325.344992 where: bonds (distance) C4'-P energy: -70.225 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -64.079 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -971.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.177410 (E_RNA) where: Base-Base interactions energy: -664.627 where: short stacking energy: -272.243 Base-Backbone interact. energy: -0.667 local terms energy: -306.883854 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -73.735 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1390.095813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.095813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.288802 (E_RNA) where: Base-Base interactions energy: -961.667 where: short stacking energy: -429.029 Base-Backbone interact. energy: 0.106 local terms energy: -428.727660 where: bonds (distance) C4'-P energy: -73.679 bonds (distance) P-C4' energy: -72.207 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -129.498 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1312.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.117003 (E_RNA) where: Base-Base interactions energy: -913.310 where: short stacking energy: -387.702 Base-Backbone interact. energy: -0.626 local terms energy: -407.181359 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -89.208 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -118.750 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1270.104286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.104286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.267061 (E_RNA) where: Base-Base interactions energy: -868.212 where: short stacking energy: -391.304 Base-Backbone interact. energy: -0.705 local terms energy: -401.349477 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -87.129 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -113.617 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: 211 Temperature: 1.050000 Total energy: -1243.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.712200 (E_RNA) where: Base-Base interactions energy: -857.300 where: short stacking energy: -373.892 Base-Backbone interact. energy: -1.753 local terms energy: -385.660016 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -111.779 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1185.639604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.639604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.054988 (E_RNA) where: Base-Base interactions energy: -825.099 where: short stacking energy: -353.973 Base-Backbone interact. energy: 0.622 local terms energy: -361.578432 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -78.001 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -102.165 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1151.716695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.716695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.976535 (E_RNA) where: Base-Base interactions energy: -807.923 where: short stacking energy: -349.003 Base-Backbone interact. energy: -0.379 local terms energy: -343.674610 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -82.148 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -94.831 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1077.214303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.214303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.131310 (E_RNA) where: Base-Base interactions energy: -738.083 where: short stacking energy: -314.972 Base-Backbone interact. energy: -1.015 local terms energy: -339.033489 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -76.845 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: 211 Temperature: 1.250000 Total energy: -975.892399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.892399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.381434 (E_RNA) where: Base-Base interactions energy: -683.595 where: short stacking energy: -282.154 Base-Backbone interact. energy: 0.594 local terms energy: -293.380603 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -67.131 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -942.817955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.817955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.476396 (E_RNA) where: Base-Base interactions energy: -654.890 where: short stacking energy: -268.931 Base-Backbone interact. energy: -0.697 local terms energy: -287.889797 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -54.367 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -938.974515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.899720 (E_RNA) where: Base-Base interactions energy: -634.388 where: short stacking energy: -262.170 Base-Backbone interact. energy: -0.916 local terms energy: -304.595251 where: bonds (distance) C4'-P energy: -77.493 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -68.164 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1397.864014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.864014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.362606 (E_RNA) where: Base-Base interactions energy: -963.347 where: short stacking energy: -432.124 Base-Backbone interact. energy: 0.348 local terms energy: -435.363533 where: bonds (distance) C4'-P energy: -79.017 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -133.631 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1339.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.882815 (E_RNA) where: Base-Base interactions energy: -928.135 where: short stacking energy: -408.419 Base-Backbone interact. energy: -1.030 local terms energy: -417.718324 where: bonds (distance) C4'-P energy: -71.796 bonds (distance) P-C4' energy: -71.634 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -59.480 tors. eta vs tors. theta energy: -125.550 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1254.182995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.473451 (E_RNA) where: Base-Base interactions energy: -876.349 where: short stacking energy: -387.947 Base-Backbone interact. energy: -0.538 local terms energy: -377.587091 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -117.392 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1269.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.042915 (E_RNA) where: Base-Base interactions energy: -866.188 where: short stacking energy: -380.940 Base-Backbone interact. energy: -0.148 local terms energy: -403.707323 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -83.344 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -112.340 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1178.168887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.168887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.398609 (E_RNA) where: Base-Base interactions energy: -816.272 where: short stacking energy: -356.054 Base-Backbone interact. energy: -0.086 local terms energy: -363.040395 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -97.389 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1171.286088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.286088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.932220 (E_RNA) where: Base-Base interactions energy: -814.708 where: short stacking energy: -342.150 Base-Backbone interact. energy: -1.010 local terms energy: -356.214728 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -59.694 tors. eta vs tors. theta energy: -94.612 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1058.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.651955 (E_RNA) where: Base-Base interactions energy: -731.264 where: short stacking energy: -327.567 Base-Backbone interact. energy: -0.506 local terms energy: -327.882201 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -83.705 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -980.325060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.325060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.993474 (E_RNA) where: Base-Base interactions energy: -661.274 where: short stacking energy: -258.109 Base-Backbone interact. energy: 0.440 local terms energy: -320.158987 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -63.035 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -968.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.294978 (E_RNA) where: Base-Base interactions energy: -669.089 where: short stacking energy: -276.169 Base-Backbone interact. energy: 1.041 local terms energy: -301.247106 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -64.012 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -942.563911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.563911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.150520 (E_RNA) where: Base-Base interactions energy: -664.460 where: short stacking energy: -282.051 Base-Backbone interact. energy: 1.562 local terms energy: -280.252625 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -61.515 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -61.790 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1395.336021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.336021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.962643 (E_RNA) where: Base-Base interactions energy: -939.094 where: short stacking energy: -437.871 Base-Backbone interact. energy: -0.960 local terms energy: -455.908697 where: bonds (distance) C4'-P energy: -83.248 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -67.058 tors. eta vs tors. theta energy: -131.493 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1296.072560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.072560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.496331 (E_RNA) where: Base-Base interactions energy: -885.647 where: short stacking energy: -404.536 Base-Backbone interact. energy: -1.012 local terms energy: -409.837582 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -81.032 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -119.064 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1299.230485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.230485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.636101 (E_RNA) where: Base-Base interactions energy: -910.042 where: short stacking energy: -394.958 Base-Backbone interact. energy: -1.679 local terms energy: -394.915342 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -84.512 flat angles P-C4'-P energy: -60.847 tors. eta vs tors. theta energy: -110.668 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1254.701946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.392497 (E_RNA) where: Base-Base interactions energy: -868.037 where: short stacking energy: -380.468 Base-Backbone interact. energy: -1.340 local terms energy: -386.015731 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -109.065 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1202.549055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.549055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.263923 (E_RNA) where: Base-Base interactions energy: -812.362 where: short stacking energy: -357.375 Base-Backbone interact. energy: 0.689 local terms energy: -391.590545 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -106.742 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1155.652926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.652926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.115392 (E_RNA) where: Base-Base interactions energy: -794.962 where: short stacking energy: -334.775 Base-Backbone interact. energy: -2.314 local terms energy: -358.839140 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -74.956 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -90.091 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1040.259472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.907261 (E_RNA) where: Base-Base interactions energy: -715.230 where: short stacking energy: -293.357 Base-Backbone interact. energy: 0.432 local terms energy: -326.110080 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -71.961 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -983.609798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.609798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.518387 (E_RNA) where: Base-Base interactions energy: -695.339 where: short stacking energy: -286.145 Base-Backbone interact. energy: 1.577 local terms energy: -290.755703 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -65.646 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -994.576452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.274792 (E_RNA) where: Base-Base interactions energy: -679.399 where: short stacking energy: -290.382 Base-Backbone interact. energy: -0.987 local terms energy: -314.889340 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -66.973 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -985.269117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.269117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.817096 (E_RNA) where: Base-Base interactions energy: -672.249 where: short stacking energy: -280.648 Base-Backbone interact. energy: -0.795 local terms energy: -312.773460 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -64.714 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -70.214 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1407.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.322087 (E_RNA) where: Base-Base interactions energy: -969.322 where: short stacking energy: -430.956 Base-Backbone interact. energy: 0.781 local terms energy: -439.780754 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -94.313 flat angles P-C4'-P energy: -64.459 tors. eta vs tors. theta energy: -128.458 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1303.437608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.050000 (E_RNA) where: Base-Base interactions energy: -887.952 where: short stacking energy: -409.950 Base-Backbone interact. energy: 1.577 local terms energy: -417.675454 where: bonds (distance) C4'-P energy: -76.080 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -91.124 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -121.877 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1270.102663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.102663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.428064 (E_RNA) where: Base-Base interactions energy: -893.947 where: short stacking energy: -379.355 Base-Backbone interact. energy: -0.630 local terms energy: -382.850280 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -79.889 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -110.885 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1229.929765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.593937 (E_RNA) where: Base-Base interactions energy: -862.599 where: short stacking energy: -376.910 Base-Backbone interact. energy: -0.056 local terms energy: -367.938941 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -106.033 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1187.462327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.462327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.377268 (E_RNA) where: Base-Base interactions energy: -807.060 where: short stacking energy: -333.803 Base-Backbone interact. energy: 2.140 local terms energy: -383.457713 where: bonds (distance) C4'-P energy: -67.366 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -94.295 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1149.043304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.043304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.462862 (E_RNA) where: Base-Base interactions energy: -790.512 where: short stacking energy: -325.794 Base-Backbone interact. energy: 2.440 local terms energy: -361.390735 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -77.125 flat angles C4'-P-C4' energy: -68.785 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -93.170 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1072.972076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.972076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.863496 (E_RNA) where: Base-Base interactions energy: -743.740 where: short stacking energy: -325.697 Base-Backbone interact. energy: -0.849 local terms energy: -329.273767 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -76.720 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -83.431 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -996.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.982562 (E_RNA) where: Base-Base interactions energy: -696.760 where: short stacking energy: -291.312 Base-Backbone interact. energy: -0.012 local terms energy: -300.210307 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -70.878 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1021.040837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.040837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.311546 (E_RNA) where: Base-Base interactions energy: -707.644 where: short stacking energy: -275.205 Base-Backbone interact. energy: -0.758 local terms energy: -312.909509 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -78.897 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -970.194320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.194320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.533888 (E_RNA) where: Base-Base interactions energy: -676.428 where: short stacking energy: -292.186 Base-Backbone interact. energy: -0.899 local terms energy: -293.207645 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -73.684 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1400.244746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.244746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.839649 (E_RNA) where: Base-Base interactions energy: -971.978 where: short stacking energy: -426.808 Base-Backbone interact. energy: -2.322 local terms energy: -426.539734 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -90.976 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -127.376 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1279.584948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.584948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.177996 (E_RNA) where: Base-Base interactions energy: -866.304 where: short stacking energy: -394.169 Base-Backbone interact. energy: -0.645 local terms energy: -413.229207 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -88.730 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -108.079 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1287.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.552859 (E_RNA) where: Base-Base interactions energy: -904.120 where: short stacking energy: -399.155 Base-Backbone interact. energy: -0.160 local terms energy: -391.273341 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -119.280 Dist. restrs. and SS energy: 8.249 (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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1230.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.686416 (E_RNA) where: Base-Base interactions energy: -863.170 where: short stacking energy: -372.947 Base-Backbone interact. energy: -1.643 local terms energy: -365.873406 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -81.844 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -99.378 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1180.267062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.267062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.596902 (E_RNA) where: Base-Base interactions energy: -827.185 where: short stacking energy: -343.769 Base-Backbone interact. energy: 0.093 local terms energy: -353.505045 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -95.095 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1150.504260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.504260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.086989 (E_RNA) where: Base-Base interactions energy: -783.681 where: short stacking energy: -321.973 Base-Backbone interact. energy: -2.492 local terms energy: -364.914259 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -94.162 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1064.706743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.706743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.711298 (E_RNA) where: Base-Base interactions energy: -740.400 where: short stacking energy: -307.060 Base-Backbone interact. energy: -0.416 local terms energy: -324.895018 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -81.120 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1049.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.922475 (E_RNA) where: Base-Base interactions energy: -748.649 where: short stacking energy: -326.365 Base-Backbone interact. energy: -1.290 local terms energy: -300.983547 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -83.807 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -969.757188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.757188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.705341 (E_RNA) where: Base-Base interactions energy: -687.184 where: short stacking energy: -292.919 Base-Backbone interact. energy: -0.142 local terms energy: -283.379502 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -70.972 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -982.899564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.899564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.731407 (E_RNA) where: Base-Base interactions energy: -686.833 where: short stacking energy: -288.623 Base-Backbone interact. energy: 0.125 local terms energy: -297.023287 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -66.384 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1416.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.237071 (E_RNA) where: Base-Base interactions energy: -985.291 where: short stacking energy: -448.722 Base-Backbone interact. energy: -0.951 local terms energy: -430.994777 where: bonds (distance) C4'-P energy: -77.482 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -89.761 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -133.061 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1295.909268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.909268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.425157 (E_RNA) where: Base-Base interactions energy: -888.392 where: short stacking energy: -403.170 Base-Backbone interact. energy: -0.752 local terms energy: -407.280797 where: bonds (distance) C4'-P energy: -68.567 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -88.204 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -121.976 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1271.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.558051 (E_RNA) where: Base-Base interactions energy: -861.826 where: short stacking energy: -365.732 Base-Backbone interact. energy: -0.450 local terms energy: -417.282170 where: bonds (distance) C4'-P energy: -84.220 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -89.216 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -117.807 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1237.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.686302 (E_RNA) where: Base-Base interactions energy: -865.468 where: short stacking energy: -364.503 Base-Backbone interact. energy: 0.583 local terms energy: -372.801168 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -82.209 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -104.991 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1202.082983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.082983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.554762 (E_RNA) where: Base-Base interactions energy: -815.227 where: short stacking energy: -372.358 Base-Backbone interact. energy: -1.697 local terms energy: -385.631033 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -72.007 flat angles C4'-P-C4' energy: -89.235 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -102.514 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1164.916266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.916266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.515555 (E_RNA) where: Base-Base interactions energy: -803.329 where: short stacking energy: -324.873 Base-Backbone interact. energy: -0.979 local terms energy: -361.206807 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -97.626 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1091.572854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.572854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.072677 (E_RNA) where: Base-Base interactions energy: -762.010 where: short stacking energy: -339.586 Base-Backbone interact. energy: 0.264 local terms energy: -330.326709 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -91.813 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1066.976947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.976947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.416305 (E_RNA) where: Base-Base interactions energy: -745.415 where: short stacking energy: -300.726 Base-Backbone interact. energy: -0.499 local terms energy: -321.502609 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -75.459 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -995.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.801156 (E_RNA) where: Base-Base interactions energy: -673.334 where: short stacking energy: -283.742 Base-Backbone interact. energy: 1.705 local terms energy: -325.172138 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -72.389 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -977.793577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.793577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.425124 (E_RNA) where: Base-Base interactions energy: -677.859 where: short stacking energy: -283.220 Base-Backbone interact. energy: -3.297 local terms energy: -298.269138 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -71.616 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1420.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.694652 (E_RNA) where: Base-Base interactions energy: -985.989 where: short stacking energy: -423.177 Base-Backbone interact. energy: -0.312 local terms energy: -435.393753 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -73.750 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -130.499 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1308.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.877843 (E_RNA) where: Base-Base interactions energy: -911.410 where: short stacking energy: -398.242 Base-Backbone interact. energy: -0.384 local terms energy: -406.084202 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -109.363 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1264.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.557521 (E_RNA) where: Base-Base interactions energy: -846.201 where: short stacking energy: -383.670 Base-Backbone interact. energy: 0.159 local terms energy: -418.516138 where: bonds (distance) C4'-P energy: -76.808 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -118.564 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1239.967484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.967484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.218501 (E_RNA) where: Base-Base interactions energy: -850.079 where: short stacking energy: -386.351 Base-Backbone interact. energy: -0.997 local terms energy: -389.141652 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -117.902 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1179.052398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.052398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.705705 (E_RNA) where: Base-Base interactions energy: -806.379 where: short stacking energy: -349.320 Base-Backbone interact. energy: 0.437 local terms energy: -373.763512 where: bonds (distance) C4'-P energy: -65.385 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -104.572 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1137.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.115477 (E_RNA) where: Base-Base interactions energy: -793.618 where: short stacking energy: -315.717 Base-Backbone interact. energy: 0.024 local terms energy: -344.521711 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -79.556 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -81.834 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1074.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.457335 (E_RNA) where: Base-Base interactions energy: -746.811 where: short stacking energy: -333.576 Base-Backbone interact. energy: -0.181 local terms energy: -327.464435 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -69.877 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -90.435 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1090.682193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.682193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.157979 (E_RNA) where: Base-Base interactions energy: -756.287 where: short stacking energy: -314.386 Base-Backbone interact. energy: -0.259 local terms energy: -334.612321 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -85.730 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -980.036504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.648393 (E_RNA) where: Base-Base interactions energy: -679.199 where: short stacking energy: -281.128 Base-Backbone interact. energy: -2.182 local terms energy: -299.267731 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -71.775 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -980.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.349616 (E_RNA) where: Base-Base interactions energy: -703.514 where: short stacking energy: -284.191 Base-Backbone interact. energy: 7.820 local terms energy: -285.655819 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -67.444 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1437.262166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.262166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.945255 (E_RNA) where: Base-Base interactions energy: -991.278 where: short stacking energy: -442.277 Base-Backbone interact. energy: -0.791 local terms energy: -445.876110 where: bonds (distance) C4'-P energy: -79.479 bonds (distance) P-C4' energy: -79.562 flat angles C4'-P-C4' energy: -91.871 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -135.509 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1308.702235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.702235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.074189 (E_RNA) where: Base-Base interactions energy: -910.764 where: short stacking energy: -396.789 Base-Backbone interact. energy: -1.172 local terms energy: -406.137401 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -55.836 tors. eta vs tors. theta energy: -114.548 Dist. restrs. and SS energy: 9.372 (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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1227.122170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.122170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.557248 (E_RNA) where: Base-Base interactions energy: -839.763 where: short stacking energy: -372.641 Base-Backbone interact. energy: -0.350 local terms energy: -387.443616 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -109.614 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1238.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.126561 (E_RNA) where: Base-Base interactions energy: -854.649 where: short stacking energy: -369.159 Base-Backbone interact. energy: -1.854 local terms energy: -382.624438 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -67.706 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -102.772 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1166.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.588490 (E_RNA) where: Base-Base interactions energy: -820.065 where: short stacking energy: -345.602 Base-Backbone interact. energy: -0.724 local terms energy: -345.799509 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -105.540 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1169.074761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.074761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.699883 (E_RNA) where: Base-Base interactions energy: -809.682 where: short stacking energy: -360.141 Base-Backbone interact. energy: -0.590 local terms energy: -359.428004 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -101.115 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: 218 Temperature: 1.200000 Total energy: -1152.697076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.697076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.841078 (E_RNA) where: Base-Base interactions energy: -796.215 where: short stacking energy: -334.734 Base-Backbone interact. energy: -0.695 local terms energy: -355.931202 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -91.895 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1022.626812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.626812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.320019 (E_RNA) where: Base-Base interactions energy: -699.456 where: short stacking energy: -295.325 Base-Backbone interact. energy: -1.412 local terms energy: -322.451306 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -80.941 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1008.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.753013 (E_RNA) where: Base-Base interactions energy: -712.464 where: short stacking energy: -307.777 Base-Backbone interact. energy: -3.373 local terms energy: -292.916083 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -70.091 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -989.042121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.042121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.947871 (E_RNA) where: Base-Base interactions energy: -697.100 where: short stacking energy: -299.483 Base-Backbone interact. energy: -1.002 local terms energy: -291.846028 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -67.591 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -72.897 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1410.101789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.101789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.950153 (E_RNA) where: Base-Base interactions energy: -981.802 where: short stacking energy: -412.327 Base-Backbone interact. energy: 0.788 local terms energy: -430.935808 where: bonds (distance) C4'-P energy: -84.481 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -133.995 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1344.607792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.607792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.573821 (E_RNA) where: Base-Base interactions energy: -913.036 where: short stacking energy: -427.646 Base-Backbone interact. energy: -0.609 local terms energy: -438.928735 where: bonds (distance) C4'-P energy: -75.497 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -86.627 flat angles P-C4'-P energy: -70.962 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 7.966 (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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1268.376285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.376285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.723333 (E_RNA) where: Base-Base interactions energy: -855.919 where: short stacking energy: -393.826 Base-Backbone interact. energy: -0.030 local terms energy: -412.774620 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -90.885 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -119.994 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1211.170529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.170529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.468325 (E_RNA) where: Base-Base interactions energy: -842.207 where: short stacking energy: -370.863 Base-Backbone interact. energy: -0.628 local terms energy: -368.633436 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -103.269 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1210.337258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.337258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.808646 (E_RNA) where: Base-Base interactions energy: -858.140 where: short stacking energy: -361.166 Base-Backbone interact. energy: -2.122 local terms energy: -350.546320 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -65.893 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -99.907 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1133.322849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.322849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.805157 (E_RNA) where: Base-Base interactions energy: -771.927 where: short stacking energy: -342.031 Base-Backbone interact. energy: -0.149 local terms energy: -361.728600 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -94.512 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1105.922304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.639204 (E_RNA) where: Base-Base interactions energy: -773.770 where: short stacking energy: -324.217 Base-Backbone interact. energy: -0.501 local terms energy: -332.368537 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -79.382 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1021.368823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.368823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.904899 (E_RNA) where: Base-Base interactions energy: -689.270 where: short stacking energy: -299.470 Base-Backbone interact. energy: -0.474 local terms energy: -332.160784 where: bonds (distance) C4'-P energy: -71.238 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -77.966 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1006.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.258038 (E_RNA) where: Base-Base interactions energy: -702.310 where: short stacking energy: -283.949 Base-Backbone interact. energy: -0.344 local terms energy: -304.603966 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -69.975 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -965.423596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.423596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.582767 (E_RNA) where: Base-Base interactions energy: -653.309 where: short stacking energy: -263.841 Base-Backbone interact. energy: -0.288 local terms energy: -312.986596 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -76.138 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -76.372 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1422.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.259484 (E_RNA) where: Base-Base interactions energy: -999.426 where: short stacking energy: -433.817 Base-Backbone interact. energy: -1.097 local terms energy: -423.735951 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -91.721 flat angles P-C4'-P energy: -62.354 tors. eta vs tors. theta energy: -132.240 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: 220 Temperature: 0.950000 Total energy: -1310.487914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.487914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.061479 (E_RNA) where: Base-Base interactions energy: -899.207 where: short stacking energy: -396.488 Base-Backbone interact. energy: -0.554 local terms energy: -419.300788 where: bonds (distance) C4'-P energy: -81.306 bonds (distance) P-C4' energy: -74.864 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -115.544 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1242.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.705998 (E_RNA) where: Base-Base interactions energy: -855.548 where: short stacking energy: -380.864 Base-Backbone interact. energy: -0.411 local terms energy: -387.746818 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -115.205 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1223.678431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.678431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.248205 (E_RNA) where: Base-Base interactions energy: -861.350 where: short stacking energy: -360.397 Base-Backbone interact. energy: -0.361 local terms energy: -362.537537 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -82.300 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -104.402 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1199.709242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.709242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.295384 (E_RNA) where: Base-Base interactions energy: -818.055 where: short stacking energy: -351.975 Base-Backbone interact. energy: -1.114 local terms energy: -381.125593 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -103.211 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1143.192395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.192395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.420338 (E_RNA) where: Base-Base interactions energy: -808.303 where: short stacking energy: -339.991 Base-Backbone interact. energy: -0.755 local terms energy: -334.361959 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1049.446468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.446468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.744275 (E_RNA) where: Base-Base interactions energy: -720.849 where: short stacking energy: -316.273 Base-Backbone interact. energy: -0.841 local terms energy: -329.053710 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -78.769 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1060.369532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.024463 (E_RNA) where: Base-Base interactions energy: -748.854 where: short stacking energy: -302.856 Base-Backbone interact. energy: -0.301 local terms energy: -311.869806 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -75.453 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1013.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.734625 (E_RNA) where: Base-Base interactions energy: -699.580 where: short stacking energy: -304.746 Base-Backbone interact. energy: -1.351 local terms energy: -313.803832 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -75.664 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -946.549728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.549728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.295428 (E_RNA) where: Base-Base interactions energy: -663.107 where: short stacking energy: -276.762 Base-Backbone interact. energy: 2.833 local terms energy: -287.021887 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -68.281 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1430.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.526696 (E_RNA) where: Base-Base interactions energy: -995.792 where: short stacking energy: -446.315 Base-Backbone interact. energy: -1.982 local terms energy: -433.752777 where: bonds (distance) C4'-P energy: -75.337 bonds (distance) P-C4' energy: -70.572 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -59.386 tors. eta vs tors. theta energy: -138.723 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1309.181562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.181562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.815423 (E_RNA) where: Base-Base interactions energy: -886.435 where: short stacking energy: -393.115 Base-Backbone interact. energy: -0.698 local terms energy: -429.681755 where: bonds (distance) C4'-P energy: -81.151 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -90.518 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -119.572 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1241.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.262480 (E_RNA) where: Base-Base interactions energy: -847.548 where: short stacking energy: -381.174 Base-Backbone interact. energy: -0.829 local terms energy: -393.884846 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -83.744 flat angles P-C4'-P energy: -64.232 tors. eta vs tors. theta energy: -105.953 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1256.264496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.264496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.632114 (E_RNA) where: Base-Base interactions energy: -871.030 where: short stacking energy: -384.445 Base-Backbone interact. energy: -0.681 local terms energy: -384.921132 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -84.977 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -111.763 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1201.735217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.735217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.402981 (E_RNA) where: Base-Base interactions energy: -837.435 where: short stacking energy: -354.795 Base-Backbone interact. energy: 0.694 local terms energy: -365.661370 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -80.219 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -89.665 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1131.597640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.597640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.174726 (E_RNA) where: Base-Base interactions energy: -773.729 where: short stacking energy: -331.555 Base-Backbone interact. energy: -0.593 local terms energy: -357.852652 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -77.983 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -95.408 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1053.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.493540 (E_RNA) where: Base-Base interactions energy: -736.635 where: short stacking energy: -323.370 Base-Backbone interact. energy: -0.754 local terms energy: -316.104381 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -80.188 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1024.273639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.273639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.217926 (E_RNA) where: Base-Base interactions energy: -720.770 where: short stacking energy: -286.912 Base-Backbone interact. energy: -1.661 local terms energy: -302.786608 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -67.514 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1020.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.195076 (E_RNA) where: Base-Base interactions energy: -697.168 where: short stacking energy: -285.198 Base-Backbone interact. energy: 0.314 local terms energy: -324.340983 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -70.542 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -79.312 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: 221 Temperature: 1.350000 Total energy: -954.701167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.701167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.625645 (E_RNA) where: Base-Base interactions energy: -663.500 where: short stacking energy: -295.952 Base-Backbone interact. energy: -0.490 local terms energy: -291.635493 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -70.466 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1432.514211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.514211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.527110 (E_RNA) where: Base-Base interactions energy: -996.963 where: short stacking energy: -452.229 Base-Backbone interact. energy: -2.057 local terms energy: -434.506886 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -60.563 tors. eta vs tors. theta energy: -132.279 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1303.001213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.001213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.463388 (E_RNA) where: Base-Base interactions energy: -869.878 where: short stacking energy: -394.718 Base-Backbone interact. energy: -0.246 local terms energy: -441.339640 where: bonds (distance) C4'-P energy: -79.241 bonds (distance) P-C4' energy: -80.108 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -63.488 tors. eta vs tors. theta energy: -122.991 Dist. restrs. and SS energy: 8.462 (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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1219.557448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.557448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.869239 (E_RNA) where: Base-Base interactions energy: -819.997 where: short stacking energy: -358.446 Base-Backbone interact. energy: 0.005 local terms energy: -399.877017 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -106.019 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1263.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.832721 (E_RNA) where: Base-Base interactions energy: -880.272 where: short stacking energy: -394.543 Base-Backbone interact. energy: -0.008 local terms energy: -383.552354 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -113.249 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1214.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.805271 (E_RNA) where: Base-Base interactions energy: -846.004 where: short stacking energy: -348.691 Base-Backbone interact. energy: -0.910 local terms energy: -367.890948 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -100.912 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1170.669192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.669192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.544988 (E_RNA) where: Base-Base interactions energy: -803.596 where: short stacking energy: -350.409 Base-Backbone interact. energy: -0.396 local terms energy: -367.553467 where: bonds (distance) C4'-P energy: -62.786 bonds (distance) P-C4' energy: -83.395 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -93.799 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1077.309132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.309132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.449891 (E_RNA) where: Base-Base interactions energy: -733.647 where: short stacking energy: -326.290 Base-Backbone interact. energy: -0.186 local terms energy: -344.616355 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -82.262 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1056.836174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.836174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.923560 (E_RNA) where: Base-Base interactions energy: -729.444 where: short stacking energy: -290.698 Base-Backbone interact. energy: -0.940 local terms energy: -327.539545 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -69.970 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -989.050688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.050688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.704411 (E_RNA) where: Base-Base interactions energy: -671.664 where: short stacking energy: -275.702 Base-Backbone interact. energy: -0.349 local terms energy: -317.691583 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -70.063 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -959.569211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.569211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.741271 (E_RNA) where: Base-Base interactions energy: -670.167 where: short stacking energy: -277.479 Base-Backbone interact. energy: 3.277 local terms energy: -293.851262 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -65.915 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1431.954635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.954635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.510401 (E_RNA) where: Base-Base interactions energy: -986.855 where: short stacking energy: -431.113 Base-Backbone interact. energy: -1.837 local terms energy: -444.818306 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -78.008 flat angles C4'-P-C4' energy: -94.012 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -135.719 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1284.544458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.283945 (E_RNA) where: Base-Base interactions energy: -859.132 where: short stacking energy: -386.278 Base-Backbone interact. energy: -0.847 local terms energy: -425.304491 where: bonds (distance) C4'-P energy: -79.266 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -83.614 flat angles P-C4'-P energy: -61.480 tors. eta vs tors. theta energy: -120.002 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1286.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.430529 (E_RNA) where: Base-Base interactions energy: -885.789 where: short stacking energy: -382.755 Base-Backbone interact. energy: 0.319 local terms energy: -408.961100 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -82.571 flat angles C4'-P-C4' energy: -83.487 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -116.924 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1239.306559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.306559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.400676 (E_RNA) where: Base-Base interactions energy: -860.072 where: short stacking energy: -364.583 Base-Backbone interact. energy: -1.293 local terms energy: -379.034957 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -109.048 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1206.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.947099 (E_RNA) where: Base-Base interactions energy: -827.561 where: short stacking energy: -351.623 Base-Backbone interact. energy: 0.175 local terms energy: -380.560673 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -73.248 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -105.691 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1171.149815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.149815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.436051 (E_RNA) where: Base-Base interactions energy: -788.712 where: short stacking energy: -337.915 Base-Backbone interact. energy: -1.700 local terms energy: -381.023803 where: bonds (distance) C4'-P energy: -76.147 bonds (distance) P-C4' energy: -75.076 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1048.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.568331 (E_RNA) where: Base-Base interactions energy: -708.818 where: short stacking energy: -298.477 Base-Backbone interact. energy: -0.322 local terms energy: -340.428540 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -76.524 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -76.492 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1091.777596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.093194 (E_RNA) where: Base-Base interactions energy: -754.234 where: short stacking energy: -317.278 Base-Backbone interact. energy: -1.677 local terms energy: -336.181896 where: bonds (distance) C4'-P energy: -68.336 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -83.311 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1014.177164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.177164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.845459 (E_RNA) where: Base-Base interactions energy: -696.603 where: short stacking energy: -296.091 Base-Backbone interact. energy: -1.087 local terms energy: -317.155991 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -76.932 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -964.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.754854 (E_RNA) where: Base-Base interactions energy: -662.783 where: short stacking energy: -274.633 Base-Backbone interact. energy: -0.198 local terms energy: -302.773444 where: bonds (distance) C4'-P energy: -80.757 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -73.109 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1396.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.853750 (E_RNA) where: Base-Base interactions energy: -957.519 where: short stacking energy: -412.942 Base-Backbone interact. energy: 0.219 local terms energy: -439.553987 where: bonds (distance) C4'-P energy: -81.961 bonds (distance) P-C4' energy: -85.446 flat angles C4'-P-C4' energy: -89.988 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -127.378 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1289.586407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.586407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.123314 (E_RNA) where: Base-Base interactions energy: -879.931 where: short stacking energy: -392.821 Base-Backbone interact. energy: -0.763 local terms energy: -409.429154 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -84.719 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -115.673 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1267.447806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.447806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.252703 (E_RNA) where: Base-Base interactions energy: -888.049 where: short stacking energy: -389.583 Base-Backbone interact. energy: -0.693 local terms energy: -386.510330 where: bonds (distance) C4'-P energy: -70.910 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -59.897 tors. eta vs tors. theta energy: -110.980 Dist. restrs. and SS energy: 7.805 (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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1230.556285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.016718 (E_RNA) where: Base-Base interactions energy: -852.183 where: short stacking energy: -379.073 Base-Backbone interact. energy: -0.810 local terms energy: -378.023665 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -115.889 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1226.157796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.157796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.221928 (E_RNA) where: Base-Base interactions energy: -854.210 where: short stacking energy: -346.395 Base-Backbone interact. energy: -0.786 local terms energy: -372.226026 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -97.830 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1148.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.954667 (E_RNA) where: Base-Base interactions energy: -802.357 where: short stacking energy: -341.927 Base-Backbone interact. energy: -2.584 local terms energy: -344.013529 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -91.169 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1115.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.547546 (E_RNA) where: Base-Base interactions energy: -777.262 where: short stacking energy: -326.186 Base-Backbone interact. energy: -1.435 local terms energy: -337.850352 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -76.437 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -86.883 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1038.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.833361 (E_RNA) where: Base-Base interactions energy: -696.455 where: short stacking energy: -295.590 Base-Backbone interact. energy: 0.423 local terms energy: -342.801332 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -76.396 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -75.233 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1012.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.538956 (E_RNA) where: Base-Base interactions energy: -700.546 where: short stacking energy: -300.450 Base-Backbone interact. energy: 2.698 local terms energy: -315.691090 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -74.050 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -995.812002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.812002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.793680 (E_RNA) where: Base-Base interactions energy: -676.510 where: short stacking energy: -283.136 Base-Backbone interact. energy: -1.345 local terms energy: -318.938437 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -71.803 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1399.396782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.855275 (E_RNA) where: Base-Base interactions energy: -983.121 where: short stacking energy: -430.084 Base-Backbone interact. energy: -3.070 local terms energy: -413.663926 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -123.543 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1293.123231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.123231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.028066 (E_RNA) where: Base-Base interactions energy: -888.423 where: short stacking energy: -400.048 Base-Backbone interact. energy: -2.126 local terms energy: -410.478978 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -88.244 flat angles P-C4'-P energy: -63.144 tors. eta vs tors. theta energy: -112.723 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1270.049472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.049472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.606958 (E_RNA) where: Base-Base interactions energy: -878.807 where: short stacking energy: -384.076 Base-Backbone interact. energy: -0.727 local terms energy: -391.073206 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -118.129 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1244.079475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.079475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.254622 (E_RNA) where: Base-Base interactions energy: -863.467 where: short stacking energy: -369.355 Base-Backbone interact. energy: -1.096 local terms energy: -380.691893 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -110.725 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1229.269455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.269455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.081977 (E_RNA) where: Base-Base interactions energy: -810.981 where: short stacking energy: -360.459 Base-Backbone interact. energy: -1.427 local terms energy: -417.674809 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -88.660 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -63.972 tors. eta vs tors. theta energy: -110.052 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1138.999872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.999872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.600671 (E_RNA) where: Base-Base interactions energy: -786.466 where: short stacking energy: -322.330 Base-Backbone interact. energy: -1.441 local terms energy: -351.693454 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -72.797 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: 225 Temperature: 1.200000 Total energy: -1085.718520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.718520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.095390 (E_RNA) where: Base-Base interactions energy: -758.908 where: short stacking energy: -319.194 Base-Backbone interact. energy: -0.543 local terms energy: -326.644874 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -84.775 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1005.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.279117 (E_RNA) where: Base-Base interactions energy: -702.603 where: short stacking energy: -286.450 Base-Backbone interact. energy: -0.683 local terms energy: -302.993064 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -69.477 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -993.084087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.084087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.028266 (E_RNA) where: Base-Base interactions energy: -662.014 where: short stacking energy: -271.972 Base-Backbone interact. energy: -1.732 local terms energy: -330.281681 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -73.478 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -979.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.955056 (E_RNA) where: Base-Base interactions energy: -679.856 where: short stacking energy: -279.140 Base-Backbone interact. energy: 1.843 local terms energy: -301.942229 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -71.786 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1399.463114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.463114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.313789 (E_RNA) where: Base-Base interactions energy: -978.463 where: short stacking energy: -405.001 Base-Backbone interact. energy: -2.052 local terms energy: -419.798905 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -78.097 flat angles C4'-P-C4' energy: -84.748 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -124.560 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1297.747142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.747142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.699334 (E_RNA) where: Base-Base interactions energy: -898.988 where: short stacking energy: -398.331 Base-Backbone interact. energy: -1.012 local terms energy: -406.699509 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -122.699 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1311.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.643743 (E_RNA) where: Base-Base interactions energy: -902.474 where: short stacking energy: -413.989 Base-Backbone interact. energy: -0.343 local terms energy: -409.827627 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -81.693 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -128.070 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1255.625580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.625580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.059948 (E_RNA) where: Base-Base interactions energy: -865.163 where: short stacking energy: -371.440 Base-Backbone interact. energy: -0.790 local terms energy: -390.106930 where: bonds (distance) C4'-P energy: -74.211 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -114.987 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1180.704430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.704430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.657017 (E_RNA) where: Base-Base interactions energy: -802.606 where: short stacking energy: -358.873 Base-Backbone interact. energy: -0.218 local terms energy: -378.832876 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -79.759 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -99.995 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1139.397093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.397093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.782168 (E_RNA) where: Base-Base interactions energy: -782.107 where: short stacking energy: -336.678 Base-Backbone interact. energy: -1.339 local terms energy: -356.336716 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -100.297 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: 226 Temperature: 1.200000 Total energy: -1106.726085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.726085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.788606 (E_RNA) where: Base-Base interactions energy: -758.012 where: short stacking energy: -316.474 Base-Backbone interact. energy: -1.662 local terms energy: -348.115082 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -87.121 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1008.212363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.212363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.623893 (E_RNA) where: Base-Base interactions energy: -697.223 where: short stacking energy: -288.874 Base-Backbone interact. energy: -0.579 local terms energy: -311.821825 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -74.339 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -67.532 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1027.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.040134 (E_RNA) where: Base-Base interactions energy: -709.315 where: short stacking energy: -297.149 Base-Backbone interact. energy: -0.598 local terms energy: -319.126251 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -77.125 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -931.746909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.746909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.752665 (E_RNA) where: Base-Base interactions energy: -682.413 where: short stacking energy: -279.055 Base-Backbone interact. energy: 2.429 local terms energy: -252.768100 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -58.708 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1414.885466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.885466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.070223 (E_RNA) where: Base-Base interactions energy: -985.241 where: short stacking energy: -418.522 Base-Backbone interact. energy: -1.807 local terms energy: -429.022962 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -130.643 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1301.901876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.901876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.374376 (E_RNA) where: Base-Base interactions energy: -896.352 where: short stacking energy: -399.142 Base-Backbone interact. energy: -0.244 local terms energy: -405.778232 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -120.111 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1286.413249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.413249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.261049 (E_RNA) where: Base-Base interactions energy: -885.428 where: short stacking energy: -387.147 Base-Backbone interact. energy: -0.814 local terms energy: -407.019073 where: bonds (distance) C4'-P energy: -73.333 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -115.340 Dist. restrs. and SS energy: 6.848 (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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1210.283241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.283241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.886758 (E_RNA) where: Base-Base interactions energy: -838.675 where: short stacking energy: -368.814 Base-Backbone interact. energy: -0.399 local terms energy: -371.812313 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -86.488 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -105.025 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1187.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.225994 (E_RNA) where: Base-Base interactions energy: -819.454 where: short stacking energy: -359.738 Base-Backbone interact. energy: -2.737 local terms energy: -366.035425 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -74.058 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -100.932 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1158.201678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.201678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.622895 (E_RNA) where: Base-Base interactions energy: -789.558 where: short stacking energy: -336.441 Base-Backbone interact. energy: -0.260 local terms energy: -368.803997 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -106.081 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1064.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.212727 (E_RNA) where: Base-Base interactions energy: -732.519 where: short stacking energy: -304.963 Base-Backbone interact. energy: -1.061 local terms energy: -331.632835 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -67.015 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -85.930 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1031.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.735446 (E_RNA) where: Base-Base interactions energy: -699.846 where: short stacking energy: -300.344 Base-Backbone interact. energy: 0.037 local terms energy: -332.926127 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -83.551 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -986.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.492433 (E_RNA) where: Base-Base interactions energy: -687.045 where: short stacking energy: -281.997 Base-Backbone interact. energy: 2.999 local terms energy: -302.446757 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -70.924 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -942.658857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.658857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.038669 (E_RNA) where: Base-Base interactions energy: -645.437 where: short stacking energy: -269.102 Base-Backbone interact. energy: -0.218 local terms energy: -298.384041 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -63.194 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1416.875875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.875875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.689932 (E_RNA) where: Base-Base interactions energy: -973.187 where: short stacking energy: -438.736 Base-Backbone interact. energy: -2.463 local terms energy: -442.039366 where: bonds (distance) C4'-P energy: -86.239 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -88.114 flat angles P-C4'-P energy: -63.963 tors. eta vs tors. theta energy: -130.171 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1317.070368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.070368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.590410 (E_RNA) where: Base-Base interactions energy: -894.666 where: short stacking energy: -414.967 Base-Backbone interact. energy: -2.013 local terms energy: -420.910749 where: bonds (distance) C4'-P energy: -73.359 bonds (distance) P-C4' energy: -81.263 flat angles C4'-P-C4' energy: -85.688 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -120.238 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1287.889726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.889726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.590929 (E_RNA) where: Base-Base interactions energy: -876.827 where: short stacking energy: -385.285 Base-Backbone interact. energy: 1.000 local terms energy: -420.763444 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -88.644 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -116.114 Dist. restrs. and SS energy: 8.701 (S_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: 228 Temperature: 1.050000 Total energy: -1197.540717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.540717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.386255 (E_RNA) where: Base-Base interactions energy: -817.930 where: short stacking energy: -348.678 Base-Backbone interact. energy: 0.179 local terms energy: -380.635034 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -74.052 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -102.285 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1193.525057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.525057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.396231 (E_RNA) where: Base-Base interactions energy: -798.464 where: short stacking energy: -331.301 Base-Backbone interact. energy: -1.422 local terms energy: -394.510750 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -77.833 flat angles P-C4'-P energy: -63.372 tors. eta vs tors. theta energy: -95.778 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1127.673061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.673061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.125111 (E_RNA) where: Base-Base interactions energy: -767.076 where: short stacking energy: -310.331 Base-Backbone interact. energy: -0.676 local terms energy: -360.372440 where: bonds (distance) C4'-P energy: -74.075 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -76.958 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -87.551 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1095.284048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.284048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.789201 (E_RNA) where: Base-Base interactions energy: -763.213 where: short stacking energy: -318.880 Base-Backbone interact. energy: -0.913 local terms energy: -332.663368 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -78.228 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1053.029418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.029418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.803059 (E_RNA) where: Base-Base interactions energy: -708.091 where: short stacking energy: -289.711 Base-Backbone interact. energy: -0.825 local terms energy: -344.886848 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -80.078 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -981.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.860154 (E_RNA) where: Base-Base interactions energy: -668.149 where: short stacking energy: -269.660 Base-Backbone interact. energy: -1.654 local terms energy: -312.056730 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -67.553 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: 228 Temperature: 1.350000 Total energy: -935.440994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.440994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.462109 (E_RNA) where: Base-Base interactions energy: -652.155 where: short stacking energy: -277.631 Base-Backbone interact. energy: 0.177 local terms energy: -284.484411 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -67.330 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1407.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.980186 (E_RNA) where: Base-Base interactions energy: -971.128 where: short stacking energy: -419.801 Base-Backbone interact. energy: -1.079 local terms energy: -435.772305 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -90.430 flat angles P-C4'-P energy: -64.648 tors. eta vs tors. theta energy: -125.179 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: 229 Temperature: 0.950000 Total energy: -1268.407577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.407577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.371048 (E_RNA) where: Base-Base interactions energy: -881.941 where: short stacking energy: -392.407 Base-Backbone interact. energy: -1.145 local terms energy: -386.285765 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -112.874 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1263.292148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.292148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.115797 (E_RNA) where: Base-Base interactions energy: -879.186 where: short stacking energy: -386.408 Base-Backbone interact. energy: -0.737 local terms energy: -391.192492 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -113.838 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1257.317051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.317051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.275048 (E_RNA) where: Base-Base interactions energy: -874.535 where: short stacking energy: -383.812 Base-Backbone interact. energy: -0.535 local terms energy: -383.205066 where: bonds (distance) C4'-P energy: -70.161 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -82.057 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -104.867 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1190.146726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.146726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.596243 (E_RNA) where: Base-Base interactions energy: -828.589 where: short stacking energy: -369.854 Base-Backbone interact. energy: -1.134 local terms energy: -361.873263 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -108.624 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1142.839309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.839309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.310493 (E_RNA) where: Base-Base interactions energy: -802.932 where: short stacking energy: -341.688 Base-Backbone interact. energy: -1.532 local terms energy: -338.845967 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -67.042 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -96.762 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1105.616669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.616669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.916870 (E_RNA) where: Base-Base interactions energy: -758.371 where: short stacking energy: -312.934 Base-Backbone interact. energy: -0.482 local terms energy: -347.063000 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -77.407 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -82.215 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1026.296054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.296054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.669343 (E_RNA) where: Base-Base interactions energy: -711.592 where: short stacking energy: -287.161 Base-Backbone interact. energy: -0.950 local terms energy: -314.126810 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -76.391 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -992.965828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.965828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.837624 (E_RNA) where: Base-Base interactions energy: -676.394 where: short stacking energy: -293.665 Base-Backbone interact. energy: -0.608 local terms energy: -317.835973 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -86.090 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -936.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.858510 (E_RNA) where: Base-Base interactions energy: -647.701 where: short stacking energy: -260.767 Base-Backbone interact. energy: -1.497 local terms energy: -287.660462 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -60.586 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1413.540864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.540864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.259858 (E_RNA) where: Base-Base interactions energy: -980.542 where: short stacking energy: -440.176 Base-Backbone interact. energy: -0.181 local terms energy: -433.536623 where: bonds (distance) C4'-P energy: -80.438 bonds (distance) P-C4' energy: -73.071 flat angles C4'-P-C4' energy: -91.502 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -129.739 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: 230 Temperature: 0.950000 Total energy: -1286.991339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.991339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.350239 (E_RNA) where: Base-Base interactions energy: -888.261 where: short stacking energy: -403.077 Base-Backbone interact. energy: -0.282 local terms energy: -398.807252 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -80.463 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -108.374 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1284.133472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.133472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.364293 (E_RNA) where: Base-Base interactions energy: -887.272 where: short stacking energy: -380.644 Base-Backbone interact. energy: -2.463 local terms energy: -406.629102 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -90.903 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -114.686 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1198.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.520167 (E_RNA) where: Base-Base interactions energy: -836.704 where: short stacking energy: -353.655 Base-Backbone interact. energy: -1.058 local terms energy: -361.758279 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -84.080 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -100.673 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1196.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.561900 (E_RNA) where: Base-Base interactions energy: -807.557 where: short stacking energy: -366.458 Base-Backbone interact. energy: -0.723 local terms energy: -389.281453 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -107.789 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1160.660653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.660653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.990109 (E_RNA) where: Base-Base interactions energy: -805.789 where: short stacking energy: -349.009 Base-Backbone interact. energy: -0.499 local terms energy: -354.701659 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -75.426 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -96.406 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1074.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.805726 (E_RNA) where: Base-Base interactions energy: -750.374 where: short stacking energy: -310.862 Base-Backbone interact. energy: 0.725 local terms energy: -325.156401 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -78.877 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1075.541957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.541957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.954250 (E_RNA) where: Base-Base interactions energy: -735.637 where: short stacking energy: -307.540 Base-Backbone interact. energy: -0.621 local terms energy: -339.695650 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -76.583 Dist. restrs. and SS energy: 0.412 (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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1005.591983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.591983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.514059 (E_RNA) where: Base-Base interactions energy: -700.003 where: short stacking energy: -299.312 Base-Backbone interact. energy: 0.193 local terms energy: -306.703198 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -937.974620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.974620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.895481 (E_RNA) where: Base-Base interactions energy: -632.962 where: short stacking energy: -267.346 Base-Backbone interact. energy: -1.675 local terms energy: -304.258384 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -60.967 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1415.634081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.634081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.205157 (E_RNA) where: Base-Base interactions energy: -974.491 where: short stacking energy: -443.450 Base-Backbone interact. energy: -0.338 local terms energy: -442.375867 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -132.775 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1330.089514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.089514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.630875 (E_RNA) where: Base-Base interactions energy: -919.741 where: short stacking energy: -418.742 Base-Backbone interact. energy: -1.224 local terms energy: -417.666300 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -85.352 flat angles C4'-P-C4' energy: -85.081 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -122.889 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1270.603104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.603104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.911330 (E_RNA) where: Base-Base interactions energy: -873.118 where: short stacking energy: -366.784 Base-Backbone interact. energy: -0.331 local terms energy: -397.462998 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -81.634 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -107.086 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1244.838499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.838499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.313693 (E_RNA) where: Base-Base interactions energy: -851.413 where: short stacking energy: -375.213 Base-Backbone interact. energy: -1.953 local terms energy: -391.948262 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -75.206 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -113.267 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1170.516210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.516210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.103680 (E_RNA) where: Base-Base interactions energy: -810.499 where: short stacking energy: -340.895 Base-Backbone interact. energy: -0.984 local terms energy: -359.621426 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -105.785 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1158.592480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.592480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.993524 (E_RNA) where: Base-Base interactions energy: -811.174 where: short stacking energy: -324.437 Base-Backbone interact. energy: -2.474 local terms energy: -346.345646 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -72.047 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -80.812 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1113.012519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.012519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.323867 (E_RNA) where: Base-Base interactions energy: -781.793 where: short stacking energy: -330.668 Base-Backbone interact. energy: -3.090 local terms energy: -328.440685 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -77.573 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -85.882 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1021.178448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.178448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.565845 (E_RNA) where: Base-Base interactions energy: -692.986 where: short stacking energy: -314.140 Base-Backbone interact. energy: 0.445 local terms energy: -329.024858 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -86.381 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1000.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.022125 (E_RNA) where: Base-Base interactions energy: -688.015 where: short stacking energy: -278.118 Base-Backbone interact. energy: -0.984 local terms energy: -312.023863 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -74.412 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -934.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.126986 (E_RNA) where: Base-Base interactions energy: -647.590 where: short stacking energy: -266.715 Base-Backbone interact. energy: -0.670 local terms energy: -286.866754 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -59.747 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1417.958822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.958822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.390636 (E_RNA) where: Base-Base interactions energy: -971.822 where: short stacking energy: -447.008 Base-Backbone interact. energy: -0.831 local terms energy: -445.737172 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -86.573 flat angles C4'-P-C4' energy: -92.011 flat angles P-C4'-P energy: -69.412 tors. eta vs tors. theta energy: -131.990 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1318.581743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.581743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.730945 (E_RNA) where: Base-Base interactions energy: -908.714 where: short stacking energy: -420.726 Base-Backbone interact. energy: 0.694 local terms energy: -417.711248 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -91.467 flat angles P-C4'-P energy: -57.630 tors. eta vs tors. theta energy: -122.101 Dist. restrs. and SS energy: 7.149 (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: 232 Temperature: 1.000000 Total energy: -1268.040589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.040589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.576024 (E_RNA) where: Base-Base interactions energy: -881.526 where: short stacking energy: -404.754 Base-Backbone interact. energy: -0.988 local terms energy: -386.061388 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -88.531 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -115.590 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: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1222.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.918170 (E_RNA) where: Base-Base interactions energy: -824.212 where: short stacking energy: -371.716 Base-Backbone interact. energy: -0.782 local terms energy: -397.923886 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -88.625 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -103.905 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1203.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.394770 (E_RNA) where: Base-Base interactions energy: -833.110 where: short stacking energy: -342.104 Base-Backbone interact. energy: -0.992 local terms energy: -371.292410 where: bonds (distance) C4'-P energy: -69.588 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -85.772 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -95.860 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1158.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.526312 (E_RNA) where: Base-Base interactions energy: -830.022 where: short stacking energy: -344.418 Base-Backbone interact. energy: -0.840 local terms energy: -327.664586 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -97.810 Dist. restrs. and SS energy: 0.103 (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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1098.804085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.804085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.063504 (E_RNA) where: Base-Base interactions energy: -771.809 where: short stacking energy: -316.194 Base-Backbone interact. energy: 1.768 local terms energy: -330.021963 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -99.122 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1012.385799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.385799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.184602 (E_RNA) where: Base-Base interactions energy: -711.306 where: short stacking energy: -297.333 Base-Backbone interact. energy: 0.790 local terms energy: -302.668592 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -74.513 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1030.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.295651 (E_RNA) where: Base-Base interactions energy: -715.596 where: short stacking energy: -300.408 Base-Backbone interact. energy: 2.968 local terms energy: -318.667773 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -69.795 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -84.150 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: 232 Temperature: 1.350000 Total energy: -948.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.637857 (E_RNA) where: Base-Base interactions energy: -672.289 where: short stacking energy: -278.300 Base-Backbone interact. energy: -1.618 local terms energy: -274.730636 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -67.130 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1401.450347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.450347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.707131 (E_RNA) where: Base-Base interactions energy: -984.358 where: short stacking energy: -422.082 Base-Backbone interact. energy: -1.130 local terms energy: -416.219064 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -94.075 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -120.287 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1313.988480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.988480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.551562 (E_RNA) where: Base-Base interactions energy: -910.868 where: short stacking energy: -403.809 Base-Backbone interact. energy: -0.990 local terms energy: -408.693098 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -63.140 tors. eta vs tors. theta energy: -119.273 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1266.959617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.959617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.617294 (E_RNA) where: Base-Base interactions energy: -877.617 where: short stacking energy: -397.143 Base-Backbone interact. energy: -0.882 local terms energy: -389.118155 where: bonds (distance) C4'-P energy: -75.388 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -120.121 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1231.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.015651 (E_RNA) where: Base-Base interactions energy: -841.724 where: short stacking energy: -366.378 Base-Backbone interact. energy: -0.008 local terms energy: -390.283527 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -106.235 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1208.540261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.540261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.690479 (E_RNA) where: Base-Base interactions energy: -840.152 where: short stacking energy: -347.092 Base-Backbone interact. energy: -1.181 local terms energy: -368.357354 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -81.050 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -96.507 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: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1146.119371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.119371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.468945 (E_RNA) where: Base-Base interactions energy: -792.075 where: short stacking energy: -337.787 Base-Backbone interact. energy: -1.327 local terms energy: -353.067445 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -52.097 tors. eta vs tors. theta energy: -100.781 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1144.824171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.824171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.940687 (E_RNA) where: Base-Base interactions energy: -790.836 where: short stacking energy: -338.044 Base-Backbone interact. energy: -0.763 local terms energy: -353.342333 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -95.351 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1035.660612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.660612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.134541 (E_RNA) where: Base-Base interactions energy: -715.647 where: short stacking energy: -307.361 Base-Backbone interact. energy: -1.216 local terms energy: -319.271726 where: bonds (distance) C4'-P energy: -73.332 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -80.391 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -982.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.728180 (E_RNA) where: Base-Base interactions energy: -685.082 where: short stacking energy: -281.424 Base-Backbone interact. energy: -0.459 local terms energy: -298.187322 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -65.297 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: 233 Temperature: 1.350000 Total energy: -916.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.549728 (E_RNA) where: Base-Base interactions energy: -648.273 where: short stacking energy: -257.092 Base-Backbone interact. energy: 4.612 local terms energy: -273.889271 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -59.165 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1407.637553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.637553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.759191 (E_RNA) where: Base-Base interactions energy: -977.581 where: short stacking energy: -421.052 Base-Backbone interact. energy: -1.628 local terms energy: -428.550093 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -89.409 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -124.421 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1324.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.896236 (E_RNA) where: Base-Base interactions energy: -923.809 where: short stacking energy: -406.022 Base-Backbone interact. energy: -1.542 local terms energy: -407.545049 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -75.161 flat angles C4'-P-C4' energy: -87.364 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -112.119 Dist. restrs. and SS energy: 8.491 (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: 234 Temperature: 1.000000 Total energy: -1246.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.970881 (E_RNA) where: Base-Base interactions energy: -854.541 where: short stacking energy: -370.378 Base-Backbone interact. energy: -2.816 local terms energy: -389.613895 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -110.673 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1225.891470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.891470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.698942 (E_RNA) where: Base-Base interactions energy: -851.565 where: short stacking energy: -362.442 Base-Backbone interact. energy: 2.649 local terms energy: -377.782751 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -71.385 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -108.638 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1235.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.728148 (E_RNA) where: Base-Base interactions energy: -865.775 where: short stacking energy: -370.408 Base-Backbone interact. energy: -0.159 local terms energy: -369.794490 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -109.726 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1158.985522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.985522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.528944 (E_RNA) where: Base-Base interactions energy: -791.107 where: short stacking energy: -328.822 Base-Backbone interact. energy: -1.645 local terms energy: -366.777322 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -78.622 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -95.674 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1138.081202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.081202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.519929 (E_RNA) where: Base-Base interactions energy: -807.305 where: short stacking energy: -341.873 Base-Backbone interact. energy: -0.769 local terms energy: -330.446454 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -75.930 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -101.417 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1013.065862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.065862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.642992 (E_RNA) where: Base-Base interactions energy: -682.264 where: short stacking energy: -280.529 Base-Backbone interact. energy: 0.654 local terms energy: -332.033370 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -70.520 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -967.861267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.861267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.018814 (E_RNA) where: Base-Base interactions energy: -657.157 where: short stacking energy: -289.996 Base-Backbone interact. energy: -0.651 local terms energy: -311.211526 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -75.179 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -64.611 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -942.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.207448 (E_RNA) where: Base-Base interactions energy: -642.308 where: short stacking energy: -250.711 Base-Backbone interact. energy: 0.084 local terms energy: -300.983075 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -69.694 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1407.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.417555 (E_RNA) where: Base-Base interactions energy: -977.164 where: short stacking energy: -428.192 Base-Backbone interact. energy: -1.806 local terms energy: -428.448062 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -88.224 flat angles P-C4'-P energy: -63.960 tors. eta vs tors. theta energy: -125.464 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1295.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.762705 (E_RNA) where: Base-Base interactions energy: -890.364 where: short stacking energy: -413.470 Base-Backbone interact. energy: 1.629 local terms energy: -407.027367 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -115.123 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1254.847273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.847273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.515449 (E_RNA) where: Base-Base interactions energy: -874.703 where: short stacking energy: -383.985 Base-Backbone interact. energy: -0.523 local terms energy: -388.288806 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -87.993 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -110.399 Dist. restrs. and SS energy: 8.668 (S_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: 235 Temperature: 1.050000 Total energy: -1230.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.111916 (E_RNA) where: Base-Base interactions energy: -856.969 where: short stacking energy: -363.717 Base-Backbone interact. energy: -0.688 local terms energy: -373.454317 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -76.531 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -101.814 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1202.947419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.947419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.541770 (E_RNA) where: Base-Base interactions energy: -824.234 where: short stacking energy: -349.007 Base-Backbone interact. energy: -0.362 local terms energy: -378.946147 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -102.789 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1165.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.610113 (E_RNA) where: Base-Base interactions energy: -812.943 where: short stacking energy: -354.393 Base-Backbone interact. energy: -0.776 local terms energy: -352.890727 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -76.824 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -96.571 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1154.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.552051 (E_RNA) where: Base-Base interactions energy: -793.056 where: short stacking energy: -346.239 Base-Backbone interact. energy: -1.232 local terms energy: -361.263995 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -110.105 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1073.737479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.737479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.582972 (E_RNA) where: Base-Base interactions energy: -754.954 where: short stacking energy: -311.195 Base-Backbone interact. energy: -1.991 local terms energy: -317.637601 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -78.058 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -975.056145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.056145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.463763 (E_RNA) where: Base-Base interactions energy: -668.431 where: short stacking energy: -269.675 Base-Backbone interact. energy: 1.024 local terms energy: -309.056889 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -60.312 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -960.274133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.274133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.902780 (E_RNA) where: Base-Base interactions energy: -688.425 where: short stacking energy: -293.510 Base-Backbone interact. energy: 0.479 local terms energy: -272.956714 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -65.175 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1399.568541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.568541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.115040 (E_RNA) where: Base-Base interactions energy: -982.179 where: short stacking energy: -421.195 Base-Backbone interact. energy: -0.723 local terms energy: -417.212391 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -92.892 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -121.524 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1309.448841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.448841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.812942 (E_RNA) where: Base-Base interactions energy: -892.453 where: short stacking energy: -397.256 Base-Backbone interact. energy: -0.586 local terms energy: -416.773510 where: bonds (distance) C4'-P energy: -73.189 bonds (distance) P-C4' energy: -65.883 flat angles C4'-P-C4' energy: -89.369 flat angles P-C4'-P energy: -69.130 tors. eta vs tors. theta energy: -119.203 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1238.191805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.191805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.292034 (E_RNA) where: Base-Base interactions energy: -842.094 where: short stacking energy: -370.086 Base-Backbone interact. energy: -0.582 local terms energy: -395.616207 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -106.480 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. 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: -1186.807208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.807208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.208088 (E_RNA) where: Base-Base interactions energy: -821.791 where: short stacking energy: -353.913 Base-Backbone interact. energy: -0.024 local terms energy: -372.393202 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -66.644 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -58.696 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1206.522020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.522020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.790567 (E_RNA) where: Base-Base interactions energy: -822.800 where: short stacking energy: -358.517 Base-Backbone interact. energy: -0.817 local terms energy: -384.173442 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -86.646 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1160.567320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.567320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.862610 (E_RNA) where: Base-Base interactions energy: -792.757 where: short stacking energy: -322.183 Base-Backbone interact. energy: -0.683 local terms energy: -368.422743 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -77.036 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -96.448 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1089.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.846204 (E_RNA) where: Base-Base interactions energy: -753.179 where: short stacking energy: -312.203 Base-Backbone interact. energy: -0.999 local terms energy: -335.667868 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -81.725 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -76.947 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1141.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.356734 (E_RNA) where: Base-Base interactions energy: -799.449 where: short stacking energy: -330.095 Base-Backbone interact. energy: -1.151 local terms energy: -341.756691 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -87.116 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1011.595077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.595077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.437358 (E_RNA) where: Base-Base interactions energy: -701.784 where: short stacking energy: -299.989 Base-Backbone interact. energy: -1.767 local terms energy: -308.887115 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -74.658 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -977.742213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.742213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.192589 (E_RNA) where: Base-Base interactions energy: -691.488 where: short stacking energy: -295.585 Base-Backbone interact. energy: -0.026 local terms energy: -286.678546 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -69.431 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1418.638422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.638422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.797942 (E_RNA) where: Base-Base interactions energy: -997.582 where: short stacking energy: -432.249 Base-Backbone interact. energy: -1.358 local terms energy: -419.858345 where: bonds (distance) C4'-P energy: -70.992 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -123.532 Dist. restrs. and SS energy: 0.160 (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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1284.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.510603 (E_RNA) where: Base-Base interactions energy: -866.456 where: short stacking energy: -392.318 Base-Backbone interact. energy: -1.054 local terms energy: -418.000546 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -78.540 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -62.890 tors. eta vs tors. theta energy: -117.928 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1241.822287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.822287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.163406 (E_RNA) where: Base-Base interactions energy: -832.758 where: short stacking energy: -370.325 Base-Backbone interact. energy: -0.817 local terms energy: -408.588460 where: bonds (distance) C4'-P energy: -79.012 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -107.893 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: 237 Temperature: 1.050000 Total energy: -1239.317506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.317506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.839517 (E_RNA) where: Base-Base interactions energy: -837.563 where: short stacking energy: -366.338 Base-Backbone interact. energy: 0.106 local terms energy: -402.383093 where: bonds (distance) C4'-P energy: -82.795 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -84.405 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -106.503 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1175.739244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.739244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.203062 (E_RNA) where: Base-Base interactions energy: -822.331 where: short stacking energy: -345.038 Base-Backbone interact. energy: 0.709 local terms energy: -362.581314 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -53.447 tors. eta vs tors. theta energy: -99.264 Dist. restrs. and SS energy: 8.464 (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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1160.803693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.803693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.311907 (E_RNA) where: Base-Base interactions energy: -819.490 where: short stacking energy: -338.909 Base-Backbone interact. energy: -0.671 local terms energy: -341.151064 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -88.482 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1131.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.543870 (E_RNA) where: Base-Base interactions energy: -783.150 where: short stacking energy: -320.904 Base-Backbone interact. energy: -0.990 local terms energy: -348.404166 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -80.281 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -88.368 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1069.219270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.219270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.506289 (E_RNA) where: Base-Base interactions energy: -737.197 where: short stacking energy: -297.173 Base-Backbone interact. energy: -1.806 local terms energy: -330.503164 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -74.254 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -80.251 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -989.152616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.152616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.464321 (E_RNA) where: Base-Base interactions energy: -670.654 where: short stacking energy: -285.430 Base-Backbone interact. energy: -0.874 local terms energy: -318.936041 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -68.811 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1006.980188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.980188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.151116 (E_RNA) where: Base-Base interactions energy: -690.883 where: short stacking energy: -271.153 Base-Backbone interact. energy: 1.519 local terms energy: -318.787875 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -74.644 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1389.612191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.612191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.127191 (E_RNA) where: Base-Base interactions energy: -967.339 where: short stacking energy: -428.746 Base-Backbone interact. energy: -0.589 local terms energy: -422.199418 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -87.660 flat angles C4'-P-C4' energy: -87.775 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -126.177 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1281.870492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.445561 (E_RNA) where: Base-Base interactions energy: -868.431 where: short stacking energy: -407.831 Base-Backbone interact. energy: -1.433 local terms energy: -412.581440 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -79.138 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -112.147 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1252.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.321976 (E_RNA) where: Base-Base interactions energy: -872.007 where: short stacking energy: -391.764 Base-Backbone interact. energy: -0.990 local terms energy: -380.325258 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -79.571 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -116.200 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1203.958235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.958235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.209310 (E_RNA) where: Base-Base interactions energy: -836.818 where: short stacking energy: -361.337 Base-Backbone interact. energy: -0.237 local terms energy: -368.153537 where: bonds (distance) C4'-P energy: -69.005 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -102.911 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1207.877358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.877358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.020586 (E_RNA) where: Base-Base interactions energy: -826.371 where: short stacking energy: -363.197 Base-Backbone interact. energy: 0.882 local terms energy: -388.531677 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -77.161 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -106.897 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1139.744926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.744926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.304187 (E_RNA) where: Base-Base interactions energy: -789.330 where: short stacking energy: -338.020 Base-Backbone interact. energy: -1.513 local terms energy: -349.461316 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -93.580 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: 238 Temperature: 1.200000 Total energy: -1132.414694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.813590 (E_RNA) where: Base-Base interactions energy: -785.222 where: short stacking energy: -346.895 Base-Backbone interact. energy: 0.203 local terms energy: -348.794475 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -99.619 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1098.274278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.274278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.524330 (E_RNA) where: Base-Base interactions energy: -756.885 where: short stacking energy: -309.034 Base-Backbone interact. energy: -0.709 local terms energy: -340.930318 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -85.420 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -994.867280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.867280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.434971 (E_RNA) where: Base-Base interactions energy: -699.601 where: short stacking energy: -296.784 Base-Backbone interact. energy: -0.779 local terms energy: -295.055744 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -68.933 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1018.886151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.886151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.852809 (E_RNA) where: Base-Base interactions energy: -686.140 where: short stacking energy: -288.394 Base-Backbone interact. energy: 0.995 local terms energy: -334.707924 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -81.099 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1383.874833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.874833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.216151 (E_RNA) where: Base-Base interactions energy: -963.774 where: short stacking energy: -423.445 Base-Backbone interact. energy: -2.614 local terms energy: -417.827405 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -88.020 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -123.690 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1277.729933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.729933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.009312 (E_RNA) where: Base-Base interactions energy: -876.588 where: short stacking energy: -394.306 Base-Backbone interact. energy: -0.292 local terms energy: -401.129708 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -83.318 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -117.845 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1250.289051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.289051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.727757 (E_RNA) where: Base-Base interactions energy: -863.699 where: short stacking energy: -385.041 Base-Backbone interact. energy: 0.565 local terms energy: -387.593429 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -106.985 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1205.961568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.961568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.742204 (E_RNA) where: Base-Base interactions energy: -827.491 where: short stacking energy: -365.598 Base-Backbone interact. energy: -1.211 local terms energy: -378.040668 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -78.545 flat angles C4'-P-C4' energy: -84.507 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -98.978 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1199.880022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.880022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.084425 (E_RNA) where: Base-Base interactions energy: -825.112 where: short stacking energy: -349.003 Base-Backbone interact. energy: -0.621 local terms energy: -381.351908 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -103.126 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1164.846628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.846628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.108038 (E_RNA) where: Base-Base interactions energy: -797.603 where: short stacking energy: -346.977 Base-Backbone interact. energy: 0.769 local terms energy: -368.274671 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -70.813 flat angles C4'-P-C4' energy: -84.369 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -95.818 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1158.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.136535 (E_RNA) where: Base-Base interactions energy: -788.447 where: short stacking energy: -338.874 Base-Backbone interact. energy: -0.230 local terms energy: -371.459651 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -76.340 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1049.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.828808 (E_RNA) where: Base-Base interactions energy: -708.141 where: short stacking energy: -316.097 Base-Backbone interact. energy: -0.688 local terms energy: -340.999118 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -49.455 tors. eta vs tors. theta energy: -87.174 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -975.094637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.094637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.242181 (E_RNA) where: Base-Base interactions energy: -662.556 where: short stacking energy: -267.028 Base-Backbone interact. energy: 1.161 local terms energy: -314.847149 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -969.206293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.206293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.638713 (E_RNA) where: Base-Base interactions energy: -674.207 where: short stacking energy: -272.808 Base-Backbone interact. energy: 8.145 local terms energy: -304.576453 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -68.766 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1400.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.843074 (E_RNA) where: Base-Base interactions energy: -970.700 where: short stacking energy: -432.712 Base-Backbone interact. energy: -1.652 local terms energy: -428.491116 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -63.804 tors. eta vs tors. theta energy: -130.757 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1306.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.861850 (E_RNA) where: Base-Base interactions energy: -903.710 where: short stacking energy: -410.360 Base-Backbone interact. energy: -0.408 local terms energy: -402.743486 where: bonds (distance) C4'-P energy: -76.538 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -114.917 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1255.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.301733 (E_RNA) where: Base-Base interactions energy: -854.632 where: short stacking energy: -383.205 Base-Backbone interact. energy: 0.957 local terms energy: -402.626567 where: bonds (distance) C4'-P energy: -76.296 bonds (distance) P-C4' energy: -78.793 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -63.372 tors. eta vs tors. theta energy: -110.064 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: 240 Temperature: 1.050000 Total energy: -1236.751539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.751539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.268020 (E_RNA) where: Base-Base interactions energy: -824.643 where: short stacking energy: -374.234 Base-Backbone interact. energy: -1.409 local terms energy: -411.216814 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -92.140 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -105.941 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1210.353711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.353711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.183951 (E_RNA) where: Base-Base interactions energy: -841.237 where: short stacking energy: -364.652 Base-Backbone interact. energy: -1.137 local terms energy: -375.810128 where: bonds (distance) C4'-P energy: -73.217 bonds (distance) P-C4' energy: -72.749 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -106.953 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1146.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.404419 (E_RNA) where: Base-Base interactions energy: -794.265 where: short stacking energy: -340.287 Base-Backbone interact. energy: -0.073 local terms energy: -352.066382 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -102.304 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1091.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.390403 (E_RNA) where: Base-Base interactions energy: -754.862 where: short stacking energy: -320.855 Base-Backbone interact. energy: 0.454 local terms energy: -337.982575 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -87.020 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1037.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.508304 (E_RNA) where: Base-Base interactions energy: -721.496 where: short stacking energy: -311.710 Base-Backbone interact. energy: 0.975 local terms energy: -317.986891 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -81.909 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1007.977693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.977693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.167451 (E_RNA) where: Base-Base interactions energy: -687.197 where: short stacking energy: -277.707 Base-Backbone interact. energy: 0.084 local terms energy: -322.054622 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -79.694 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -938.190587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.190587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.138030 (E_RNA) where: Base-Base interactions energy: -665.322 where: short stacking energy: -283.406 Base-Backbone interact. energy: 0.723 local terms energy: -274.538700 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -70.554 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1397.914590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.914590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.110994 (E_RNA) where: Base-Base interactions energy: -965.701 where: short stacking energy: -433.115 Base-Backbone interact. energy: -0.751 local terms energy: -431.659086 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -76.909 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -128.523 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1319.498286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.498286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.732314 (E_RNA) where: Base-Base interactions energy: -900.522 where: short stacking energy: -427.939 Base-Backbone interact. energy: -1.379 local terms energy: -417.831634 where: bonds (distance) C4'-P energy: -73.526 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -127.280 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1294.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.671664 (E_RNA) where: Base-Base interactions energy: -888.597 where: short stacking energy: -387.292 Base-Backbone interact. energy: -1.320 local terms energy: -404.754350 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -83.513 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -118.562 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1211.507717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.507717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.807738 (E_RNA) where: Base-Base interactions energy: -843.688 where: short stacking energy: -364.045 Base-Backbone interact. energy: -0.187 local terms energy: -374.932605 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -83.644 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -107.531 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1212.313406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.313406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.579533 (E_RNA) where: Base-Base interactions energy: -828.262 where: short stacking energy: -362.761 Base-Backbone interact. energy: 0.037 local terms energy: -384.354900 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1088.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.630355 (E_RNA) where: Base-Base interactions energy: -758.774 where: short stacking energy: -310.342 Base-Backbone interact. energy: 2.150 local terms energy: -333.006830 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -84.508 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1125.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.385319 (E_RNA) where: Base-Base interactions energy: -793.052 where: short stacking energy: -324.492 Base-Backbone interact. energy: -0.348 local terms energy: -331.985124 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -75.515 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -96.792 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: 241 Temperature: 1.250000 Total energy: -1018.555152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.555152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.883811 (E_RNA) where: Base-Base interactions energy: -695.533 where: short stacking energy: -294.643 Base-Backbone interact. energy: 0.365 local terms energy: -323.716179 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -63.886 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -977.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.115156 (E_RNA) where: Base-Base interactions energy: -666.935 where: short stacking energy: -270.063 Base-Backbone interact. energy: -0.655 local terms energy: -310.525355 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -69.427 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -961.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.294970 (E_RNA) where: Base-Base interactions energy: -659.587 where: short stacking energy: -291.783 Base-Backbone interact. energy: 0.822 local terms energy: -304.530715 where: bonds (distance) C4'-P energy: -80.273 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -69.487 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1427.591096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.591096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.870446 (E_RNA) where: Base-Base interactions energy: -980.631 where: short stacking energy: -439.808 Base-Backbone interact. energy: -0.865 local terms energy: -446.374139 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -91.692 flat angles P-C4'-P energy: -65.843 tors. eta vs tors. theta energy: -137.535 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1296.143956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.143956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.016365 (E_RNA) where: Base-Base interactions energy: -882.892 where: short stacking energy: -399.426 Base-Backbone interact. energy: 2.750 local terms energy: -416.873805 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -80.574 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -66.643 tors. eta vs tors. theta energy: -116.295 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1295.027744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.027744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.414191 (E_RNA) where: Base-Base interactions energy: -898.877 where: short stacking energy: -404.092 Base-Backbone interact. energy: -0.530 local terms energy: -396.007190 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -85.277 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -114.039 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1210.021271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.021271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.596535 (E_RNA) where: Base-Base interactions energy: -827.872 where: short stacking energy: -362.226 Base-Backbone interact. energy: -0.879 local terms energy: -389.845378 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -82.788 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -106.223 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1196.551976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.551976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.178609 (E_RNA) where: Base-Base interactions energy: -822.818 where: short stacking energy: -354.866 Base-Backbone interact. energy: -0.651 local terms energy: -373.709990 where: bonds (distance) C4'-P energy: -73.099 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -106.711 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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1082.465817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.465817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.830897 (E_RNA) where: Base-Base interactions energy: -726.178 where: short stacking energy: -310.378 Base-Backbone interact. energy: 0.094 local terms energy: -356.747328 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -55.836 tors. eta vs tors. theta energy: -78.254 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: 242 Temperature: 1.200000 Total energy: -1147.123621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.123621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.028758 (E_RNA) where: Base-Base interactions energy: -769.358 where: short stacking energy: -332.333 Base-Backbone interact. energy: -1.307 local terms energy: -377.363939 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -55.681 tors. eta vs tors. theta energy: -96.026 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1019.928026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.928026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.863459 (E_RNA) where: Base-Base interactions energy: -736.801 where: short stacking energy: -322.724 Base-Backbone interact. energy: 0.649 local terms energy: -284.711354 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -68.550 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -985.664985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.664985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.527510 (E_RNA) where: Base-Base interactions energy: -652.904 where: short stacking energy: -267.985 Base-Backbone interact. energy: 1.698 local terms energy: -335.321010 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -71.413 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -80.254 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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -927.911425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.911425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.376630 (E_RNA) where: Base-Base interactions energy: -662.650 where: short stacking energy: -271.948 Base-Backbone interact. energy: -1.570 local terms energy: -265.156814 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -56.828 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1427.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.188720 (E_RNA) where: Base-Base interactions energy: -987.508 where: short stacking energy: -455.366 Base-Backbone interact. energy: -2.097 local terms energy: -438.583543 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -140.836 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1320.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.021460 (E_RNA) where: Base-Base interactions energy: -894.360 where: short stacking energy: -405.056 Base-Backbone interact. energy: -2.667 local terms energy: -423.993996 where: bonds (distance) C4'-P energy: -76.193 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -93.103 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -121.164 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: 243 Temperature: 1.000000 Total energy: -1263.887748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.887748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.318082 (E_RNA) where: Base-Base interactions energy: -865.354 where: short stacking energy: -377.414 Base-Backbone interact. energy: -1.499 local terms energy: -397.465149 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -75.469 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -112.323 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1242.657889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.657889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.434848 (E_RNA) where: Base-Base interactions energy: -856.293 where: short stacking energy: -391.826 Base-Backbone interact. energy: 0.006 local terms energy: -394.148143 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1201.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.284655 (E_RNA) where: Base-Base interactions energy: -829.597 where: short stacking energy: -368.259 Base-Backbone interact. energy: -0.554 local terms energy: -372.133069 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -111.001 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1150.019003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.019003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.562902 (E_RNA) where: Base-Base interactions energy: -790.256 where: short stacking energy: -340.144 Base-Backbone interact. energy: -0.673 local terms energy: -359.633604 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -97.213 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1060.874441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.874441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.512791 (E_RNA) where: Base-Base interactions energy: -724.248 where: short stacking energy: -306.332 Base-Backbone interact. energy: 0.532 local terms energy: -337.797179 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -82.025 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1081.243294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.243294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.781860 (E_RNA) where: Base-Base interactions energy: -744.022 where: short stacking energy: -297.328 Base-Backbone interact. energy: -1.825 local terms energy: -336.935078 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -82.992 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -993.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.167939 (E_RNA) where: Base-Base interactions energy: -673.109 where: short stacking energy: -286.126 Base-Backbone interact. energy: -0.861 local terms energy: -320.197812 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -75.537 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -948.282688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.282688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.134591 (E_RNA) where: Base-Base interactions energy: -664.744 where: short stacking energy: -268.595 Base-Backbone interact. energy: 2.698 local terms energy: -287.088366 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -53.119 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1424.163559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.163559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.412951 (E_RNA) where: Base-Base interactions energy: -982.919 where: short stacking energy: -440.425 Base-Backbone interact. energy: -0.077 local terms energy: -441.416170 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -89.327 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -132.496 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1310.238481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.238481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.775002 (E_RNA) where: Base-Base interactions energy: -893.570 where: short stacking energy: -404.130 Base-Backbone interact. energy: -0.515 local terms energy: -416.690007 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -86.633 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -113.639 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1250.458979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.458979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.112377 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -392.844 Base-Backbone interact. energy: -0.295 local terms energy: -402.890968 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -113.900 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1253.586532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.586532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.105375 (E_RNA) where: Base-Base interactions energy: -858.339 where: short stacking energy: -383.639 Base-Backbone interact. energy: -0.261 local terms energy: -395.505644 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -107.425 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1191.517360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.517360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.684845 (E_RNA) where: Base-Base interactions energy: -826.017 where: short stacking energy: -365.687 Base-Backbone interact. energy: -0.514 local terms energy: -365.153409 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -81.505 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: 0.167 (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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1149.772668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.772668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.300419 (E_RNA) where: Base-Base interactions energy: -795.326 where: short stacking energy: -332.981 Base-Backbone interact. energy: 1.231 local terms energy: -356.205142 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -91.663 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1113.937864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.937864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.490412 (E_RNA) where: Base-Base interactions energy: -765.332 where: short stacking energy: -319.415 Base-Backbone interact. energy: -0.443 local terms energy: -348.715586 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -85.943 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1029.333608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.333608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.479958 (E_RNA) where: Base-Base interactions energy: -719.999 where: short stacking energy: -301.863 Base-Backbone interact. energy: -1.190 local terms energy: -309.290661 where: bonds (distance) C4'-P energy: -62.712 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -75.692 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -986.598673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.598673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.311332 (E_RNA) where: Base-Base interactions energy: -674.340 where: short stacking energy: -276.998 Base-Backbone interact. energy: 0.212 local terms energy: -314.182784 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -66.638 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -981.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.838322 (E_RNA) where: Base-Base interactions energy: -669.331 where: short stacking energy: -294.660 Base-Backbone interact. energy: 0.839 local terms energy: -314.346215 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -65.550 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -86.432 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1417.830225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.830225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.144130 (E_RNA) where: Base-Base interactions energy: -980.175 where: short stacking energy: -444.402 Base-Backbone interact. energy: -0.312 local terms energy: -437.656798 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -140.721 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1339.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.326934 (E_RNA) where: Base-Base interactions energy: -917.097 where: short stacking energy: -421.318 Base-Backbone interact. energy: -0.746 local terms energy: -422.484344 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -128.889 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1261.532826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.532826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.116822 (E_RNA) where: Base-Base interactions energy: -877.113 where: short stacking energy: -405.147 Base-Backbone interact. energy: 1.902 local terms energy: -393.905996 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -119.001 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1216.138382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.138382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.055292 (E_RNA) where: Base-Base interactions energy: -824.996 where: short stacking energy: -360.726 Base-Backbone interact. energy: 0.517 local terms energy: -392.576068 where: bonds (distance) C4'-P energy: -79.301 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -87.687 flat angles P-C4'-P energy: -57.447 tors. eta vs tors. theta energy: -100.997 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1242.425272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.425272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.737167 (E_RNA) where: Base-Base interactions energy: -856.723 where: short stacking energy: -382.694 Base-Backbone interact. energy: -0.458 local terms energy: -385.556820 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -90.455 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -114.378 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1138.448568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.448568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.425967 (E_RNA) where: Base-Base interactions energy: -764.974 where: short stacking energy: -325.087 Base-Backbone interact. energy: -0.252 local terms energy: -374.199904 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -97.551 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1108.266984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.266984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.804130 (E_RNA) where: Base-Base interactions energy: -752.579 where: short stacking energy: -325.508 Base-Backbone interact. energy: 0.444 local terms energy: -356.668857 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -99.865 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1068.136186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.136186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.785232 (E_RNA) where: Base-Base interactions energy: -733.887 where: short stacking energy: -309.301 Base-Backbone interact. energy: 0.566 local terms energy: -336.464432 where: bonds (distance) C4'-P energy: -72.739 bonds (distance) P-C4' energy: -69.453 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -83.288 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -976.484993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.484993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.207126 (E_RNA) where: Base-Base interactions energy: -676.255 where: short stacking energy: -276.914 Base-Backbone interact. energy: -1.892 local terms energy: -299.059391 where: bonds (distance) C4'-P energy: -67.991 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -65.208 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: 245 Temperature: 1.350000 Total energy: -953.952968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.952968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.954105 (E_RNA) where: Base-Base interactions energy: -659.267 where: short stacking energy: -268.042 Base-Backbone interact. energy: -1.845 local terms energy: -293.841857 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -65.989 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1416.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.408759 (E_RNA) where: Base-Base interactions energy: -983.541 where: short stacking energy: -446.901 Base-Backbone interact. energy: 1.043 local terms energy: -433.911221 where: bonds (distance) C4'-P energy: -70.110 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -94.949 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -135.256 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1331.978100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.978100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.132829 (E_RNA) where: Base-Base interactions energy: -929.840 where: short stacking energy: -419.137 Base-Backbone interact. energy: 1.048 local terms energy: -403.340839 where: bonds (distance) C4'-P energy: -70.715 bonds (distance) P-C4' energy: -79.989 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1230.113608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.113608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.440371 (E_RNA) where: Base-Base interactions energy: -853.206 where: short stacking energy: -369.231 Base-Backbone interact. energy: -2.092 local terms energy: -383.143069 where: bonds (distance) C4'-P energy: -84.151 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1255.504124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.504124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.074425 (E_RNA) where: Base-Base interactions energy: -858.642 where: short stacking energy: -396.881 Base-Backbone interact. energy: -0.281 local terms energy: -397.152088 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -70.084 flat angles C4'-P-C4' energy: -87.209 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -116.844 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1169.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.044458 (E_RNA) where: Base-Base interactions energy: -792.057 where: short stacking energy: -330.302 Base-Backbone interact. energy: -0.903 local terms energy: -378.084416 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -96.301 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1143.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.092377 (E_RNA) where: Base-Base interactions energy: -790.133 where: short stacking energy: -350.968 Base-Backbone interact. energy: -1.299 local terms energy: -352.659934 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -91.722 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1068.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.577395 (E_RNA) where: Base-Base interactions energy: -757.084 where: short stacking energy: -319.940 Base-Backbone interact. energy: -0.694 local terms energy: -310.799445 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -77.237 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1031.344795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.344795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.610103 (E_RNA) where: Base-Base interactions energy: -690.640 where: short stacking energy: -282.677 Base-Backbone interact. energy: 1.160 local terms energy: -343.129402 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -76.767 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -75.918 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -997.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.244720 (E_RNA) where: Base-Base interactions energy: -692.124 where: short stacking energy: -296.480 Base-Backbone interact. energy: 0.525 local terms energy: -307.645456 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -71.770 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -934.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.436033 (E_RNA) where: Base-Base interactions energy: -639.011 where: short stacking energy: -264.028 Base-Backbone interact. energy: -0.104 local terms energy: -295.320366 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -71.149 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1435.421199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.421199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.716058 (E_RNA) where: Base-Base interactions energy: -993.952 where: short stacking energy: -435.619 Base-Backbone interact. energy: -0.713 local terms energy: -442.050754 where: bonds (distance) C4'-P energy: -75.315 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -94.956 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -129.837 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1322.597869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.597869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.870568 (E_RNA) where: Base-Base interactions energy: -903.790 where: short stacking energy: -389.458 Base-Backbone interact. energy: -0.980 local terms energy: -418.100087 where: bonds (distance) C4'-P energy: -79.885 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -63.470 tors. eta vs tors. theta energy: -112.848 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. 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: -1265.707586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.707586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.012144 (E_RNA) where: Base-Base interactions energy: -885.883 where: short stacking energy: -379.269 Base-Backbone interact. energy: 0.338 local terms energy: -388.467133 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -116.688 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1255.806011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.806011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.840203 (E_RNA) where: Base-Base interactions energy: -873.921 where: short stacking energy: -377.276 Base-Backbone interact. energy: -0.676 local terms energy: -382.242617 where: bonds (distance) C4'-P energy: -74.489 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -105.284 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1191.840769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.840769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.372516 (E_RNA) where: Base-Base interactions energy: -818.093 where: short stacking energy: -351.714 Base-Backbone interact. energy: 1.052 local terms energy: -375.331389 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -88.162 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1167.910974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.910974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.524724 (E_RNA) where: Base-Base interactions energy: -809.442 where: short stacking energy: -354.515 Base-Backbone interact. energy: -1.610 local terms energy: -357.472786 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -79.389 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -100.731 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1080.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.344763 (E_RNA) where: Base-Base interactions energy: -753.012 where: short stacking energy: -294.341 Base-Backbone interact. energy: -0.019 local terms energy: -328.313391 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -71.017 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -72.013 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1003.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.556036 (E_RNA) where: Base-Base interactions energy: -677.450 where: short stacking energy: -287.626 Base-Backbone interact. energy: 0.559 local terms energy: -327.664794 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -80.541 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -73.629 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -961.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.941261 (E_RNA) where: Base-Base interactions energy: -660.579 where: short stacking energy: -265.737 Base-Backbone interact. energy: -0.552 local terms energy: -300.809588 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -63.767 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -943.180739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.180739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.325526 (E_RNA) where: Base-Base interactions energy: -650.868 where: short stacking energy: -278.326 Base-Backbone interact. energy: -0.377 local terms energy: -293.080093 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -63.533 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1425.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.220606 (E_RNA) where: Base-Base interactions energy: -985.468 where: short stacking energy: -440.314 Base-Backbone interact. energy: -0.964 local terms energy: -439.788702 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -84.022 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -138.024 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1321.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.215028 (E_RNA) where: Base-Base interactions energy: -915.348 where: short stacking energy: -394.836 Base-Backbone interact. energy: 0.948 local terms energy: -407.814711 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -114.508 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1254.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.016000 (E_RNA) where: Base-Base interactions energy: -879.533 where: short stacking energy: -389.139 Base-Backbone interact. energy: -1.173 local terms energy: -383.310610 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -53.059 tors. eta vs tors. theta energy: -109.860 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1228.355801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.355801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.778018 (E_RNA) where: Base-Base interactions energy: -860.253 where: short stacking energy: -376.084 Base-Backbone interact. energy: 3.679 local terms energy: -372.204290 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -79.359 flat angles P-C4'-P energy: -52.701 tors. eta vs tors. theta energy: -100.007 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1216.769443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.769443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.301037 (E_RNA) where: Base-Base interactions energy: -830.196 where: short stacking energy: -370.417 Base-Backbone interact. energy: -1.984 local terms energy: -385.121030 where: bonds (distance) C4'-P energy: -67.175 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -84.438 flat angles P-C4'-P energy: -57.806 tors. eta vs tors. theta energy: -113.470 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1133.396558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.396558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.876190 (E_RNA) where: Base-Base interactions energy: -794.210 where: short stacking energy: -344.939 Base-Backbone interact. energy: -1.315 local terms energy: -338.351397 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -96.150 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1117.070748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.070748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.405346 (E_RNA) where: Base-Base interactions energy: -768.158 where: short stacking energy: -323.428 Base-Backbone interact. energy: 3.872 local terms energy: -353.119165 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -84.526 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1004.150039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.150039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.554543 (E_RNA) where: Base-Base interactions energy: -678.442 where: short stacking energy: -296.887 Base-Backbone interact. energy: -0.140 local terms energy: -326.972814 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -80.086 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -75.269 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -999.596799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.596799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.023031 (E_RNA) where: Base-Base interactions energy: -701.376 where: short stacking energy: -300.576 Base-Backbone interact. energy: 2.379 local terms energy: -301.025781 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -71.334 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -928.716331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.716331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.009587 (E_RNA) where: Base-Base interactions energy: -643.065 where: short stacking energy: -253.828 Base-Backbone interact. energy: -0.722 local terms energy: -285.223024 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -66.479 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1410.028281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.028281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.447069 (E_RNA) where: Base-Base interactions energy: -970.172 where: short stacking energy: -442.363 Base-Backbone interact. energy: 1.051 local terms energy: -441.326548 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -75.697 flat angles C4'-P-C4' energy: -93.384 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -132.631 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1304.671244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.671244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.812443 (E_RNA) where: Base-Base interactions energy: -904.109 where: short stacking energy: -410.417 Base-Backbone interact. energy: 0.649 local terms energy: -409.352382 where: bonds (distance) C4'-P energy: -75.409 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -87.429 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -116.348 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1285.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.585200 (E_RNA) where: Base-Base interactions energy: -899.596 where: short stacking energy: -391.625 Base-Backbone interact. energy: -0.521 local terms energy: -386.468415 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -73.507 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -108.699 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1238.293454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.293454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.035435 (E_RNA) where: Base-Base interactions energy: -844.495 where: short stacking energy: -366.650 Base-Backbone interact. energy: 0.266 local terms energy: -394.805860 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -79.270 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -109.121 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1212.907200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.907200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.316398 (E_RNA) where: Base-Base interactions energy: -839.085 where: short stacking energy: -375.706 Base-Backbone interact. energy: -0.030 local terms energy: -374.201170 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -115.378 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1136.311834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.311834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.992563 (E_RNA) where: Base-Base interactions energy: -783.839 where: short stacking energy: -346.954 Base-Backbone interact. energy: -0.602 local terms energy: -352.551176 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -94.423 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1104.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.931319 (E_RNA) where: Base-Base interactions energy: -764.253 where: short stacking energy: -329.574 Base-Backbone interact. energy: -0.655 local terms energy: -340.022954 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -90.128 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -998.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.693659 (E_RNA) where: Base-Base interactions energy: -677.785 where: short stacking energy: -293.310 Base-Backbone interact. energy: -0.086 local terms energy: -321.822794 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -75.686 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -71.614 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -979.055260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.055260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.082093 (E_RNA) where: Base-Base interactions energy: -680.050 where: short stacking energy: -292.135 Base-Backbone interact. energy: 0.801 local terms energy: -300.832950 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -81.952 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -938.273145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.273145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.028656 (E_RNA) where: Base-Base interactions energy: -667.746 where: short stacking energy: -276.412 Base-Backbone interact. energy: -1.032 local terms energy: -270.250297 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -54.875 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1420.881114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.881114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.413501 (E_RNA) where: Base-Base interactions energy: -1002.905 where: short stacking energy: -446.727 Base-Backbone interact. energy: -1.168 local terms energy: -417.340907 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -87.211 flat angles P-C4'-P energy: -60.533 tors. eta vs tors. theta energy: -125.905 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1328.040456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.154923 (E_RNA) where: Base-Base interactions energy: -901.477 where: short stacking energy: -406.136 Base-Backbone interact. energy: 0.547 local terms energy: -434.224889 where: bonds (distance) C4'-P energy: -75.600 bonds (distance) P-C4' energy: -75.588 flat angles C4'-P-C4' energy: -88.542 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -127.445 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1300.820551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.820551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.157338 (E_RNA) where: Base-Base interactions energy: -904.973 where: short stacking energy: -391.230 Base-Backbone interact. energy: -1.752 local terms energy: -394.432767 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -120.998 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1249.398816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.680794 (E_RNA) where: Base-Base interactions energy: -863.123 where: short stacking energy: -382.587 Base-Backbone interact. energy: -1.071 local terms energy: -385.486699 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -84.295 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: -113.153 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1190.863011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.863011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.280815 (E_RNA) where: Base-Base interactions energy: -814.833 where: short stacking energy: -353.310 Base-Backbone interact. energy: -1.049 local terms energy: -375.399667 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -69.096 flat angles C4'-P-C4' energy: -75.151 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -113.363 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1142.136219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.809835 (E_RNA) where: Base-Base interactions energy: -772.318 where: short stacking energy: -326.535 Base-Backbone interact. energy: -0.557 local terms energy: -369.934491 where: bonds (distance) C4'-P energy: -70.628 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -84.154 flat angles P-C4'-P energy: -65.484 tors. eta vs tors. theta energy: -84.537 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1104.549533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.549533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.896717 (E_RNA) where: Base-Base interactions energy: -762.034 where: short stacking energy: -329.428 Base-Backbone interact. energy: 1.309 local terms energy: -345.171598 where: bonds (distance) C4'-P energy: -70.837 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -92.876 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -992.128303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.128303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.030199 (E_RNA) where: Base-Base interactions energy: -693.141 where: short stacking energy: -277.649 Base-Backbone interact. energy: 0.416 local terms energy: -300.305525 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -66.628 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1006.501444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.501444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.226257 (E_RNA) where: Base-Base interactions energy: -714.766 where: short stacking energy: -297.671 Base-Backbone interact. energy: -0.915 local terms energy: -291.545065 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -71.177 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -984.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.945209 (E_RNA) where: Base-Base interactions energy: -681.334 where: short stacking energy: -273.774 Base-Backbone interact. energy: -0.746 local terms energy: -302.865230 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -68.266 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: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1409.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.745305 (E_RNA) where: Base-Base interactions energy: -990.971 where: short stacking energy: -447.347 Base-Backbone interact. energy: -0.496 local terms energy: -419.278369 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -132.149 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1337.303091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.550731 (E_RNA) where: Base-Base interactions energy: -916.684 where: short stacking energy: -425.748 Base-Backbone interact. energy: -1.164 local terms energy: -419.702973 where: bonds (distance) C4'-P energy: -75.639 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -80.618 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -122.785 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: -1295.191589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.191589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.683522 (E_RNA) where: Base-Base interactions energy: -900.941 where: short stacking energy: -429.784 Base-Backbone interact. energy: -0.582 local terms energy: -401.159661 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -127.447 Dist. restrs. and SS energy: 7.492 (S_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: 251 Temperature: 1.050000 Total energy: -1238.921940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.921940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.263889 (E_RNA) where: Base-Base interactions energy: -827.242 where: short stacking energy: -375.888 Base-Backbone interact. energy: -0.547 local terms energy: -411.475116 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -83.031 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -117.214 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1209.640811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.640811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.134643 (E_RNA) where: Base-Base interactions energy: -842.036 where: short stacking energy: -356.837 Base-Backbone interact. energy: 0.863 local terms energy: -368.961773 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -102.789 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: 251 Temperature: 1.150000 Total energy: -1116.773425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.773425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.263341 (E_RNA) where: Base-Base interactions energy: -792.364 where: short stacking energy: -356.262 Base-Backbone interact. energy: -0.240 local terms energy: -324.659546 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -95.952 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1131.072597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.411886 (E_RNA) where: Base-Base interactions energy: -788.288 where: short stacking energy: -340.739 Base-Backbone interact. energy: -0.874 local terms energy: -342.250287 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -990.613971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.613971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.319883 (E_RNA) where: Base-Base interactions energy: -695.176 where: short stacking energy: -281.626 Base-Backbone interact. energy: -0.913 local terms energy: -295.231438 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -69.838 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -958.336725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.336725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.572363 (E_RNA) where: Base-Base interactions energy: -673.779 where: short stacking energy: -295.477 Base-Backbone interact. energy: -0.649 local terms energy: -285.144740 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -58.215 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -958.733026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.733026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.640544 (E_RNA) where: Base-Base interactions energy: -653.211 where: short stacking energy: -254.441 Base-Backbone interact. energy: 0.122 local terms energy: -306.551282 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -64.253 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1390.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.977073 (E_RNA) where: Base-Base interactions energy: -969.024 where: short stacking energy: -437.679 Base-Backbone interact. energy: 1.758 local terms energy: -423.710811 where: bonds (distance) C4'-P energy: -76.198 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -66.504 tors. eta vs tors. theta energy: -124.535 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1324.238419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.238419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.514721 (E_RNA) where: Base-Base interactions energy: -890.386 where: short stacking energy: -408.476 Base-Backbone interact. energy: -0.939 local terms energy: -433.190429 where: bonds (distance) C4'-P energy: -73.139 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -91.764 flat angles P-C4'-P energy: -69.418 tors. eta vs tors. theta energy: -123.303 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1278.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.996441 (E_RNA) where: Base-Base interactions energy: -875.346 where: short stacking energy: -395.870 Base-Backbone interact. energy: -0.352 local terms energy: -403.298204 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -75.206 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -121.523 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1241.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.733932 (E_RNA) where: Base-Base interactions energy: -856.374 where: short stacking energy: -368.810 Base-Backbone interact. energy: 1.746 local terms energy: -396.106314 where: bonds (distance) C4'-P energy: -76.918 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -76.392 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -112.611 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1194.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.574029 (E_RNA) where: Base-Base interactions energy: -802.968 where: short stacking energy: -356.061 Base-Backbone interact. energy: -1.058 local terms energy: -391.548597 where: bonds (distance) C4'-P energy: -81.081 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -103.070 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1093.323829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.323829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.846868 (E_RNA) where: Base-Base interactions energy: -749.437 where: short stacking energy: -334.805 Base-Backbone interact. energy: 1.006 local terms energy: -345.415914 where: bonds (distance) C4'-P energy: -74.531 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -90.207 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: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1113.979173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.979173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.096422 (E_RNA) where: Base-Base interactions energy: -771.199 where: short stacking energy: -339.011 Base-Backbone interact. energy: -0.301 local terms energy: -343.595963 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -90.474 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -998.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.727843 (E_RNA) where: Base-Base interactions energy: -707.043 where: short stacking energy: -302.623 Base-Backbone interact. energy: -1.983 local terms energy: -290.701924 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -79.061 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -969.471331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.471331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.079985 (E_RNA) where: Base-Base interactions energy: -669.639 where: short stacking energy: -278.058 Base-Backbone interact. energy: -0.842 local terms energy: -299.598489 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -61.481 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -965.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.978018 (E_RNA) where: Base-Base interactions energy: -690.347 where: short stacking energy: -291.410 Base-Backbone interact. energy: -2.331 local terms energy: -274.299517 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -65.874 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1388.812493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.812493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.297781 (E_RNA) where: Base-Base interactions energy: -962.776 where: short stacking energy: -424.809 Base-Backbone interact. energy: -2.056 local terms energy: -424.466587 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -92.481 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -124.358 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1338.921605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.921605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.219454 (E_RNA) where: Base-Base interactions energy: -930.959 where: short stacking energy: -414.561 Base-Backbone interact. energy: -0.689 local terms energy: -407.572025 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -78.490 flat angles C4'-P-C4' energy: -85.874 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -130.268 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1317.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.655432 (E_RNA) where: Base-Base interactions energy: -892.325 where: short stacking energy: -403.521 Base-Backbone interact. energy: -0.477 local terms energy: -424.853283 where: bonds (distance) C4'-P energy: -72.355 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -69.166 tors. eta vs tors. theta energy: -123.668 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1219.488875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.488875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.213487 (E_RNA) where: Base-Base interactions energy: -836.592 where: short stacking energy: -362.428 Base-Backbone interact. energy: -0.693 local terms energy: -382.927862 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -105.600 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: 253 Temperature: 1.100000 Total energy: -1201.155046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.155046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.450689 (E_RNA) where: Base-Base interactions energy: -836.997 where: short stacking energy: -356.358 Base-Backbone interact. energy: 1.761 local terms energy: -374.215481 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -100.731 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1102.106048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.106048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.518563 (E_RNA) where: Base-Base interactions energy: -761.077 where: short stacking energy: -318.882 Base-Backbone interact. energy: 0.156 local terms energy: -341.597814 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -91.559 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1088.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.383068 (E_RNA) where: Base-Base interactions energy: -749.535 where: short stacking energy: -315.946 Base-Backbone interact. energy: -0.582 local terms energy: -339.265879 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -88.186 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1007.745623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.745623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.979057 (E_RNA) where: Base-Base interactions energy: -693.545 where: short stacking energy: -302.129 Base-Backbone interact. energy: -2.373 local terms energy: -313.060531 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -78.076 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -956.720439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.720439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.638814 (E_RNA) where: Base-Base interactions energy: -667.321 where: short stacking energy: -264.832 Base-Backbone interact. energy: -1.175 local terms energy: -289.143395 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -64.335 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -957.324967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.324967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.665997 (E_RNA) where: Base-Base interactions energy: -668.138 where: short stacking energy: -267.632 Base-Backbone interact. energy: 4.030 local terms energy: -293.558225 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -61.655 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1394.297005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.297005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.877604 (E_RNA) where: Base-Base interactions energy: -967.680 where: short stacking energy: -421.006 Base-Backbone interact. energy: -2.647 local terms energy: -424.550630 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -80.255 flat angles C4'-P-C4' energy: -89.292 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -121.448 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1317.166628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.166628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.010321 (E_RNA) where: Base-Base interactions energy: -894.805 where: short stacking energy: -393.827 Base-Backbone interact. energy: -0.609 local terms energy: -422.596666 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -67.712 tors. eta vs tors. theta energy: -120.076 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1282.498933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.498933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.076245 (E_RNA) where: Base-Base interactions energy: -890.474 where: short stacking energy: -405.242 Base-Backbone interact. energy: -0.516 local terms energy: -392.086126 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -118.765 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1209.248576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.248576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.632941 (E_RNA) where: Base-Base interactions energy: -833.755 where: short stacking energy: -354.722 Base-Backbone interact. energy: 1.015 local terms energy: -376.892632 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -90.802 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1209.167317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.167317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.914037 (E_RNA) where: Base-Base interactions energy: -822.521 where: short stacking energy: -350.215 Base-Backbone interact. energy: -0.339 local terms energy: -395.054667 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -66.585 tors. eta vs tors. theta energy: -104.140 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1129.349986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.690255 (E_RNA) where: Base-Base interactions energy: -772.888 where: short stacking energy: -314.166 Base-Backbone interact. energy: 4.854 local terms energy: -361.656473 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -86.148 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: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1089.330257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.330257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.019110 (E_RNA) where: Base-Base interactions energy: -747.136 where: short stacking energy: -309.775 Base-Backbone interact. energy: -0.849 local terms energy: -342.033822 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -76.418 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -87.252 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1006.447862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.447862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.865973 (E_RNA) where: Base-Base interactions energy: -710.126 where: short stacking energy: -287.583 Base-Backbone interact. energy: -2.414 local terms energy: -294.326063 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -66.784 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1004.964132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.964132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.592197 (E_RNA) where: Base-Base interactions energy: -691.157 where: short stacking energy: -303.020 Base-Backbone interact. energy: 0.365 local terms energy: -314.799699 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -74.998 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -905.484427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.484427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.662859 (E_RNA) where: Base-Base interactions energy: -623.724 where: short stacking energy: -261.074 Base-Backbone interact. energy: -2.868 local terms energy: -280.070767 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1381.203220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.203220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.086861 (E_RNA) where: Base-Base interactions energy: -968.359 where: short stacking energy: -432.078 Base-Backbone interact. energy: -0.627 local terms energy: -413.100755 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -125.276 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1340.933613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.933613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.193879 (E_RNA) where: Base-Base interactions energy: -930.432 where: short stacking energy: -425.460 Base-Backbone interact. energy: -0.641 local terms energy: -410.120287 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -75.858 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -119.649 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1273.257226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.257226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.550475 (E_RNA) where: Base-Base interactions energy: -875.353 where: short stacking energy: -406.603 Base-Backbone interact. energy: -1.764 local terms energy: -396.433645 where: bonds (distance) C4'-P energy: -70.698 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -117.518 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1222.357777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.686057 (E_RNA) where: Base-Base interactions energy: -847.513 where: short stacking energy: -360.817 Base-Backbone interact. energy: 0.532 local terms energy: -375.704513 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -105.214 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1209.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.110781 (E_RNA) where: Base-Base interactions energy: -836.937 where: short stacking energy: -357.909 Base-Backbone interact. energy: -2.472 local terms energy: -376.702361 where: bonds (distance) C4'-P energy: -70.653 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -77.111 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -107.119 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1109.150550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.150550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.690276 (E_RNA) where: Base-Base interactions energy: -763.454 where: short stacking energy: -322.362 Base-Backbone interact. energy: 0.959 local terms energy: -347.195262 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -84.570 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -92.696 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1070.583531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.583531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.063852 (E_RNA) where: Base-Base interactions energy: -740.490 where: short stacking energy: -318.161 Base-Backbone interact. energy: -0.956 local terms energy: -329.618295 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -73.425 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -90.710 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1069.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.058307 (E_RNA) where: Base-Base interactions energy: -727.959 where: short stacking energy: -295.419 Base-Backbone interact. energy: -1.308 local terms energy: -340.791995 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -81.388 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -986.637311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.637311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.878663 (E_RNA) where: Base-Base interactions energy: -674.287 where: short stacking energy: -289.532 Base-Backbone interact. energy: -2.118 local terms energy: -311.473639 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -929.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.458070 (E_RNA) where: Base-Base interactions energy: -639.870 where: short stacking energy: -264.626 Base-Backbone interact. energy: -2.421 local terms energy: -288.166450 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -59.416 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1403.706330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.706330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.748485 (E_RNA) where: Base-Base interactions energy: -965.562 where: short stacking energy: -434.541 Base-Backbone interact. energy: -2.479 local terms energy: -436.706902 where: bonds (distance) C4'-P energy: -80.044 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -95.251 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -127.277 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1303.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.692052 (E_RNA) where: Base-Base interactions energy: -894.020 where: short stacking energy: -382.906 Base-Backbone interact. energy: -0.213 local terms energy: -409.459244 where: bonds (distance) C4'-P energy: -78.840 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -86.182 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -110.982 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1290.402121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.402121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.947810 (E_RNA) where: Base-Base interactions energy: -886.356 where: short stacking energy: -388.350 Base-Backbone interact. energy: -0.223 local terms energy: -404.368853 where: bonds (distance) C4'-P energy: -72.013 bonds (distance) P-C4' energy: -73.078 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -126.451 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1245.098061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.098061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.839275 (E_RNA) where: Base-Base interactions energy: -855.871 where: short stacking energy: -385.601 Base-Backbone interact. energy: -0.182 local terms energy: -389.786804 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -115.910 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1234.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.156436 (E_RNA) where: Base-Base interactions energy: -861.626 where: short stacking energy: -368.676 Base-Backbone interact. energy: -0.741 local terms energy: -377.789828 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -79.083 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -104.073 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1130.502919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.241402 (E_RNA) where: Base-Base interactions energy: -783.550 where: short stacking energy: -333.734 Base-Backbone interact. energy: -0.418 local terms energy: -347.273063 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -92.501 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1095.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.384853 (E_RNA) where: Base-Base interactions energy: -749.160 where: short stacking energy: -320.150 Base-Backbone interact. energy: -0.589 local terms energy: -346.635195 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -91.376 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1029.315980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.315980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.724087 (E_RNA) where: Base-Base interactions energy: -708.999 where: short stacking energy: -307.889 Base-Backbone interact. energy: 2.161 local terms energy: -322.886552 where: bonds (distance) C4'-P energy: -61.583 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -81.587 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -989.558354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.558354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.229712 (E_RNA) where: Base-Base interactions energy: -684.175 where: short stacking energy: -291.708 Base-Backbone interact. energy: 0.184 local terms energy: -307.238597 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -952.099214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.099214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.138806 (E_RNA) where: Base-Base interactions energy: -661.943 where: short stacking energy: -268.124 Base-Backbone interact. energy: -2.313 local terms energy: -288.883051 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -74.454 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1414.289603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.289603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.775113 (E_RNA) where: Base-Base interactions energy: -969.607 where: short stacking energy: -442.913 Base-Backbone interact. energy: -2.062 local terms energy: -443.105860 where: bonds (distance) C4'-P energy: -84.080 bonds (distance) P-C4' energy: -78.199 flat angles C4'-P-C4' energy: -91.019 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -132.638 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1336.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.415626 (E_RNA) where: Base-Base interactions energy: -914.946 where: short stacking energy: -431.589 Base-Backbone interact. energy: -0.182 local terms energy: -422.288459 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -133.007 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1284.252489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.252489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.555857 (E_RNA) where: Base-Base interactions energy: -847.741 where: short stacking energy: -381.593 Base-Backbone interact. energy: -1.272 local terms energy: -435.543696 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -79.575 flat angles C4'-P-C4' energy: -89.106 flat angles P-C4'-P energy: -62.924 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1270.810782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.810782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.019726 (E_RNA) where: Base-Base interactions energy: -865.850 where: short stacking energy: -384.051 Base-Backbone interact. energy: -1.037 local terms energy: -404.132727 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -113.614 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1188.630265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.630265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.682338 (E_RNA) where: Base-Base interactions energy: -830.551 where: short stacking energy: -346.792 Base-Backbone interact. energy: 0.401 local terms energy: -366.532306 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -103.385 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1147.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.951723 (E_RNA) where: Base-Base interactions energy: -783.863 where: short stacking energy: -335.017 Base-Backbone interact. energy: 1.187 local terms energy: -365.275490 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -82.736 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -90.552 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1080.459076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.459076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.962937 (E_RNA) where: Base-Base interactions energy: -749.279 where: short stacking energy: -305.079 Base-Backbone interact. energy: -1.603 local terms energy: -330.080727 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -74.310 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1000.932858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.932858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.332301 (E_RNA) where: Base-Base interactions energy: -672.490 where: short stacking energy: -294.064 Base-Backbone interact. energy: -1.474 local terms energy: -327.368716 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -78.410 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -81.192 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1001.149071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.149071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.772534 (E_RNA) where: Base-Base interactions energy: -687.773 where: short stacking energy: -287.355 Base-Backbone interact. energy: -2.119 local terms energy: -311.881255 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -76.684 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -979.275096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.275096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.322765 (E_RNA) where: Base-Base interactions energy: -680.351 where: short stacking energy: -275.642 Base-Backbone interact. energy: -1.461 local terms energy: -298.511539 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1398.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.486816 (E_RNA) where: Base-Base interactions energy: -970.926 where: short stacking energy: -438.013 Base-Backbone interact. energy: -0.199 local terms energy: -428.362448 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -80.624 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -132.935 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1324.928826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.928826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.634656 (E_RNA) where: Base-Base interactions energy: -897.141 where: short stacking energy: -420.786 Base-Backbone interact. energy: -0.782 local terms energy: -427.712508 where: bonds (distance) C4'-P energy: -78.423 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -60.035 tors. eta vs tors. theta energy: -130.087 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1299.642684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.642684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.162518 (E_RNA) where: Base-Base interactions energy: -894.374 where: short stacking energy: -401.150 Base-Backbone interact. energy: 1.736 local terms energy: -407.523987 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -79.090 flat angles C4'-P-C4' energy: -82.175 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -118.959 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1234.528996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.528996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.025273 (E_RNA) where: Base-Base interactions energy: -868.121 where: short stacking energy: -380.197 Base-Backbone interact. energy: 0.503 local terms energy: -367.407115 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -109.419 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: 258 Temperature: 1.100000 Total energy: -1169.333310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.333310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.980315 (E_RNA) where: Base-Base interactions energy: -800.828 where: short stacking energy: -348.386 Base-Backbone interact. energy: -0.587 local terms energy: -368.565197 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -75.072 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -97.928 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1169.533034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.533034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.365379 (E_RNA) where: Base-Base interactions energy: -798.944 where: short stacking energy: -341.976 Base-Backbone interact. energy: -0.908 local terms energy: -378.513793 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -82.560 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -101.964 Dist. restrs. and SS energy: 8.832 (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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1104.741068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.741068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.537183 (E_RNA) where: Base-Base interactions energy: -766.863 where: short stacking energy: -314.717 Base-Backbone interact. energy: 0.070 local terms energy: -338.743878 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -81.950 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: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1060.055133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.055133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.059715 (E_RNA) where: Base-Base interactions energy: -721.745 where: short stacking energy: -298.132 Base-Backbone interact. energy: 1.616 local terms energy: -340.930097 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -76.297 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -83.090 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -991.589683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.589683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.588716 (E_RNA) where: Base-Base interactions energy: -673.499 where: short stacking energy: -288.082 Base-Backbone interact. energy: 0.735 local terms energy: -319.824475 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -75.139 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: 258 Temperature: 1.350000 Total energy: -954.380772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.380772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.138748 (E_RNA) where: Base-Base interactions energy: -663.550 where: short stacking energy: -275.285 Base-Backbone interact. energy: -1.249 local terms energy: -290.339940 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -66.843 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1407.420471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.420471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.803902 (E_RNA) where: Base-Base interactions energy: -966.900 where: short stacking energy: -438.301 Base-Backbone interact. energy: 0.521 local terms energy: -441.424965 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -95.424 flat angles P-C4'-P energy: -62.856 tors. eta vs tors. theta energy: -128.412 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1289.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.718651 (E_RNA) where: Base-Base interactions energy: -885.002 where: short stacking energy: -380.755 Base-Backbone interact. energy: -0.280 local terms energy: -404.436153 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -88.463 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -113.076 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1296.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.750308 (E_RNA) where: Base-Base interactions energy: -893.301 where: short stacking energy: -402.837 Base-Backbone interact. energy: 0.430 local terms energy: -403.879359 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -114.153 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1222.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.000618 (E_RNA) where: Base-Base interactions energy: -851.600 where: short stacking energy: -375.356 Base-Backbone interact. energy: -2.251 local terms energy: -369.149724 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -74.094 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -106.035 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: 259 Temperature: 1.100000 Total energy: -1158.172491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.172491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.408114 (E_RNA) where: Base-Base interactions energy: -784.481 where: short stacking energy: -359.768 Base-Backbone interact. energy: -2.142 local terms energy: -372.785453 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -86.184 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -99.299 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1167.376584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.376584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.057544 (E_RNA) where: Base-Base interactions energy: -825.126 where: short stacking energy: -354.101 Base-Backbone interact. energy: 1.290 local terms energy: -350.221850 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -103.681 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1090.216706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.216706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.863171 (E_RNA) where: Base-Base interactions energy: -764.071 where: short stacking energy: -307.668 Base-Backbone interact. energy: 4.249 local terms energy: -331.041194 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -74.657 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1040.625815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.625815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.080838 (E_RNA) where: Base-Base interactions energy: -739.562 where: short stacking energy: -306.161 Base-Backbone interact. energy: 4.342 local terms energy: -305.861020 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -78.292 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -988.765173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.765173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.571220 (E_RNA) where: Base-Base interactions energy: -687.271 where: short stacking energy: -277.112 Base-Backbone interact. energy: -0.712 local terms energy: -301.587942 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -73.218 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: 259 Temperature: 1.350000 Total energy: -947.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.607920 (E_RNA) where: Base-Base interactions energy: -654.946 where: short stacking energy: -253.898 Base-Backbone interact. energy: -2.025 local terms energy: -292.636670 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1414.894843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.894843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.552362 (E_RNA) where: Base-Base interactions energy: -973.984 where: short stacking energy: -430.977 Base-Backbone interact. energy: -1.040 local terms energy: -440.528298 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -132.691 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1296.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.469731 (E_RNA) where: Base-Base interactions energy: -892.367 where: short stacking energy: -390.708 Base-Backbone interact. energy: -1.539 local terms energy: -402.564296 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -107.596 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1288.420827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.420827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.936324 (E_RNA) where: Base-Base interactions energy: -863.894 where: short stacking energy: -383.201 Base-Backbone interact. energy: -1.473 local terms energy: -423.570001 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -87.305 flat angles P-C4'-P energy: -61.659 tors. eta vs tors. theta energy: -122.726 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1242.521736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.521736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.873317 (E_RNA) where: Base-Base interactions energy: -844.116 where: short stacking energy: -377.735 Base-Backbone interact. energy: -0.822 local terms energy: -397.935303 where: bonds (distance) C4'-P energy: -78.752 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -87.861 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -112.868 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1180.186955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.186955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.241193 (E_RNA) where: Base-Base interactions energy: -827.188 where: short stacking energy: -345.564 Base-Backbone interact. energy: -0.108 local terms energy: -359.945145 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1142.940451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.940451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.005875 (E_RNA) where: Base-Base interactions energy: -781.886 where: short stacking energy: -353.533 Base-Backbone interact. energy: -0.992 local terms energy: -361.126961 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -100.077 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1070.402789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.402789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.953927 (E_RNA) where: Base-Base interactions energy: -739.112 where: short stacking energy: -313.299 Base-Backbone interact. energy: 3.379 local terms energy: -335.220059 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -74.876 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -82.941 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1079.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.585868 (E_RNA) where: Base-Base interactions energy: -756.951 where: short stacking energy: -307.498 Base-Backbone interact. energy: 2.956 local terms energy: -326.590438 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -85.481 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1022.512662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.512662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.855194 (E_RNA) where: Base-Base interactions energy: -710.672 where: short stacking energy: -285.692 Base-Backbone interact. energy: 0.586 local terms energy: -312.768508 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -68.973 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -68.186 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -948.360107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.360107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.889756 (E_RNA) where: Base-Base interactions energy: -659.362 where: short stacking energy: -289.852 Base-Backbone interact. energy: -0.095 local terms energy: -289.433100 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -69.784 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1432.729425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.729425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.247584 (E_RNA) where: Base-Base interactions energy: -993.774 where: short stacking energy: -451.462 Base-Backbone interact. energy: -2.622 local terms energy: -436.852279 where: bonds (distance) C4'-P energy: -76.038 bonds (distance) P-C4' energy: -77.950 flat angles C4'-P-C4' energy: -83.505 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -134.928 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1306.838723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.354941 (E_RNA) where: Base-Base interactions energy: -882.739 where: short stacking energy: -408.277 Base-Backbone interact. energy: 2.457 local terms energy: -427.072829 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -81.208 flat angles C4'-P-C4' energy: -83.142 flat angles P-C4'-P energy: -58.991 tors. eta vs tors. theta energy: -122.020 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1250.446580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.962956 (E_RNA) where: Base-Base interactions energy: -856.331 where: short stacking energy: -377.638 Base-Backbone interact. energy: -0.948 local terms energy: -393.683696 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -111.764 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1229.205750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.205750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.526174 (E_RNA) where: Base-Base interactions energy: -857.060 where: short stacking energy: -375.129 Base-Backbone interact. energy: -0.665 local terms energy: -371.801247 where: bonds (distance) C4'-P energy: -66.800 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -106.466 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1184.090871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.090871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.256533 (E_RNA) where: Base-Base interactions energy: -820.074 where: short stacking energy: -335.171 Base-Backbone interact. energy: -1.292 local terms energy: -362.890181 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1167.691728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.691728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.273486 (E_RNA) where: Base-Base interactions energy: -826.103 where: short stacking energy: -366.495 Base-Backbone interact. energy: -0.677 local terms energy: -341.494036 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -78.299 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -102.722 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1080.262627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.262627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.872695 (E_RNA) where: Base-Base interactions energy: -767.399 where: short stacking energy: -332.967 Base-Backbone interact. energy: 1.100 local terms energy: -314.573365 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -85.732 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1087.287730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.287730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.558596 (E_RNA) where: Base-Base interactions energy: -758.386 where: short stacking energy: -325.072 Base-Backbone interact. energy: -1.238 local terms energy: -327.935539 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -93.207 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -962.925518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.925518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.907012 (E_RNA) where: Base-Base interactions energy: -673.572 where: short stacking energy: -268.908 Base-Backbone interact. energy: -1.905 local terms energy: -288.430216 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -62.600 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -917.391775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.391775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.980569 (E_RNA) where: Base-Base interactions energy: -641.292 where: short stacking energy: -253.957 Base-Backbone interact. energy: -0.398 local terms energy: -276.290151 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -60.668 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1425.751462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.382076 (E_RNA) where: Base-Base interactions energy: -991.733 where: short stacking energy: -439.432 Base-Backbone interact. energy: -2.861 local terms energy: -431.788405 where: bonds (distance) C4'-P energy: -65.613 bonds (distance) P-C4' energy: -78.275 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -66.782 tors. eta vs tors. theta energy: -133.541 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1282.507374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.507374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.662563 (E_RNA) where: Base-Base interactions energy: -863.605 where: short stacking energy: -377.312 Base-Backbone interact. energy: -1.390 local terms energy: -417.667657 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -89.580 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -110.592 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1273.562799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.562799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.368138 (E_RNA) where: Base-Base interactions energy: -860.805 where: short stacking energy: -385.646 Base-Backbone interact. energy: -0.647 local terms energy: -412.916230 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -81.234 flat angles C4'-P-C4' energy: -90.705 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -111.284 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1227.262742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.262742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.521681 (E_RNA) where: Base-Base interactions energy: -860.488 where: short stacking energy: -365.803 Base-Backbone interact. energy: -1.691 local terms energy: -365.342726 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -75.744 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -107.103 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1206.723763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.723763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.160452 (E_RNA) where: Base-Base interactions energy: -843.167 where: short stacking energy: -375.112 Base-Backbone interact. energy: 1.992 local terms energy: -365.986013 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -105.451 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1147.171209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.171209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.318269 (E_RNA) where: Base-Base interactions energy: -788.660 where: short stacking energy: -331.107 Base-Backbone interact. energy: -0.915 local terms energy: -358.743756 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -86.804 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1061.377285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.377285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.834131 (E_RNA) where: Base-Base interactions energy: -733.004 where: short stacking energy: -303.615 Base-Backbone interact. energy: -0.258 local terms energy: -328.572411 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -78.936 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1100.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.290311 (E_RNA) where: Base-Base interactions energy: -761.796 where: short stacking energy: -318.722 Base-Backbone interact. energy: -1.353 local terms energy: -338.142040 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -72.426 flat angles C4'-P-C4' energy: -72.439 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -973.596877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.596877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.342775 (E_RNA) where: Base-Base interactions energy: -665.823 where: short stacking energy: -272.491 Base-Backbone interact. energy: -1.255 local terms energy: -307.264967 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -66.634 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -933.560848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.560848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.223431 (E_RNA) where: Base-Base interactions energy: -643.392 where: short stacking energy: -258.453 Base-Backbone interact. energy: -2.250 local terms energy: -289.581801 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1408.120587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.120587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.292839 (E_RNA) where: Base-Base interactions energy: -973.723 where: short stacking energy: -430.753 Base-Backbone interact. energy: -1.251 local terms energy: -433.318640 where: bonds (distance) C4'-P energy: -71.893 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -64.304 tors. eta vs tors. theta energy: -130.219 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1295.698390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.698390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.042987 (E_RNA) where: Base-Base interactions energy: -881.700 where: short stacking energy: -388.580 Base-Backbone interact. energy: -1.325 local terms energy: -413.018005 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -77.455 flat angles C4'-P-C4' energy: -92.795 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -113.602 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: 263 Temperature: 1.000000 Total energy: -1246.976759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.976759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.447966 (E_RNA) where: Base-Base interactions energy: -847.405 where: short stacking energy: -372.518 Base-Backbone interact. energy: -0.389 local terms energy: -399.654243 where: bonds (distance) C4'-P energy: -66.387 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -107.611 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1279.852138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.852138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.898814 (E_RNA) where: Base-Base interactions energy: -910.446 where: short stacking energy: -398.431 Base-Backbone interact. energy: -0.520 local terms energy: -370.932831 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -58.969 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1224.594621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.594621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.115793 (E_RNA) where: Base-Base interactions energy: -837.627 where: short stacking energy: -374.478 Base-Backbone interact. energy: -0.804 local terms energy: -386.685179 where: bonds (distance) C4'-P energy: -69.874 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -78.962 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -111.255 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1141.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.244028 (E_RNA) where: Base-Base interactions energy: -776.281 where: short stacking energy: -338.033 Base-Backbone interact. energy: -3.055 local terms energy: -362.908376 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -60.469 tors. eta vs tors. theta energy: -90.899 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1065.769263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.769263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.372424 (E_RNA) where: Base-Base interactions energy: -731.315 where: short stacking energy: -306.653 Base-Backbone interact. energy: -0.905 local terms energy: -334.152738 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -73.657 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1094.767856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.767856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.623974 (E_RNA) where: Base-Base interactions energy: -761.056 where: short stacking energy: -321.059 Base-Backbone interact. energy: -2.083 local terms energy: -332.484499 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -52.137 tors. eta vs tors. theta energy: -87.517 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -976.562089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.562089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.354201 (E_RNA) where: Base-Base interactions energy: -655.589 where: short stacking energy: -266.434 Base-Backbone interact. energy: -2.834 local terms energy: -318.931938 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -71.766 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -939.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.696628 (E_RNA) where: Base-Base interactions energy: -643.645 where: short stacking energy: -262.478 Base-Backbone interact. energy: 3.364 local terms energy: -299.414926 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -68.771 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1413.574857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.574857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.878085 (E_RNA) where: Base-Base interactions energy: -977.470 where: short stacking energy: -439.289 Base-Backbone interact. energy: -0.762 local terms energy: -435.646855 where: bonds (distance) C4'-P energy: -78.981 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -134.156 Dist. restrs. and SS energy: 0.303 (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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1306.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.198442 (E_RNA) where: Base-Base interactions energy: -893.227 where: short stacking energy: -398.428 Base-Backbone interact. energy: 0.462 local terms energy: -414.433726 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -87.788 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -116.397 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1295.431680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.431680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.721919 (E_RNA) where: Base-Base interactions energy: -888.784 where: short stacking energy: -380.296 Base-Backbone interact. energy: 2.539 local terms energy: -410.477081 where: bonds (distance) C4'-P energy: -78.689 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -90.700 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1234.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.649424 (E_RNA) where: Base-Base interactions energy: -838.040 where: short stacking energy: -363.955 Base-Backbone interact. energy: -0.794 local terms energy: -395.815481 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -75.913 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -108.923 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1168.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.972979 (E_RNA) where: Base-Base interactions energy: -821.091 where: short stacking energy: -349.131 Base-Backbone interact. energy: 0.091 local terms energy: -347.972604 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -102.075 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1157.567829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.567829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.883124 (E_RNA) where: Base-Base interactions energy: -792.786 where: short stacking energy: -344.517 Base-Backbone interact. energy: -0.845 local terms energy: -364.252219 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -98.838 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1120.158842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.158842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.683981 (E_RNA) where: Base-Base interactions energy: -773.187 where: short stacking energy: -323.803 Base-Backbone interact. energy: 2.513 local terms energy: -350.009942 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -95.905 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1049.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.981548 (E_RNA) where: Base-Base interactions energy: -730.994 where: short stacking energy: -304.195 Base-Backbone interact. energy: -0.722 local terms energy: -318.265541 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -74.557 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: 264 Temperature: 1.300000 Total energy: -977.335696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.335696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.412636 (E_RNA) where: Base-Base interactions energy: -670.580 where: short stacking energy: -275.819 Base-Backbone interact. energy: -2.527 local terms energy: -305.305537 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -73.568 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -936.358500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.358500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.609541 (E_RNA) where: Base-Base interactions energy: -639.287 where: short stacking energy: -286.114 Base-Backbone interact. energy: -1.630 local terms energy: -296.692468 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -59.091 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1414.010158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.010158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.420394 (E_RNA) where: Base-Base interactions energy: -984.082 where: short stacking energy: -444.401 Base-Backbone interact. energy: -3.902 local terms energy: -426.436105 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -80.841 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -130.486 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1318.827752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.827752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.472557 (E_RNA) where: Base-Base interactions energy: -905.395 where: short stacking energy: -416.629 Base-Backbone interact. energy: -0.929 local terms energy: -413.148470 where: bonds (distance) C4'-P energy: -71.597 bonds (distance) P-C4' energy: -79.811 flat angles C4'-P-C4' energy: -85.439 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -125.608 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1274.950757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.950757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.301930 (E_RNA) where: Base-Base interactions energy: -877.313 where: short stacking energy: -393.714 Base-Backbone interact. energy: -1.312 local terms energy: -397.677417 where: bonds (distance) C4'-P energy: -77.402 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -105.206 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1231.242924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.242924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.079801 (E_RNA) where: Base-Base interactions energy: -825.522 where: short stacking energy: -370.143 Base-Backbone interact. energy: -1.344 local terms energy: -405.214358 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -78.783 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -109.111 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1196.662797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.662797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.019942 (E_RNA) where: Base-Base interactions energy: -829.033 where: short stacking energy: -362.871 Base-Backbone interact. energy: -0.857 local terms energy: -367.129716 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -102.862 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1136.120946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.120946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.810832 (E_RNA) where: Base-Base interactions energy: -793.064 where: short stacking energy: -337.936 Base-Backbone interact. energy: -0.301 local terms energy: -343.446320 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -95.845 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1116.981598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.981598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.608224 (E_RNA) where: Base-Base interactions energy: -763.739 where: short stacking energy: -329.076 Base-Backbone interact. energy: -0.967 local terms energy: -352.902183 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -90.763 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1050.580192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.580192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.500625 (E_RNA) where: Base-Base interactions energy: -717.841 where: short stacking energy: -320.327 Base-Backbone interact. energy: 1.503 local terms energy: -335.162576 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -84.990 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -981.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.172856 (E_RNA) where: Base-Base interactions energy: -682.099 where: short stacking energy: -284.864 Base-Backbone interact. energy: -0.506 local terms energy: -299.568378 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -956.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.143877 (E_RNA) where: Base-Base interactions energy: -655.678 where: short stacking energy: -278.799 Base-Backbone interact. energy: -0.549 local terms energy: -300.917466 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -64.914 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1416.568517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.568517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.165990 (E_RNA) where: Base-Base interactions energy: -971.316 where: short stacking energy: -424.843 Base-Backbone interact. energy: 0.625 local terms energy: -446.474821 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -92.758 flat angles P-C4'-P energy: -65.851 tors. eta vs tors. theta energy: -131.291 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1330.848074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.336675 (E_RNA) where: Base-Base interactions energy: -901.544 where: short stacking energy: -418.628 Base-Backbone interact. energy: 1.007 local terms energy: -430.799219 where: bonds (distance) C4'-P energy: -69.700 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -85.967 flat angles P-C4'-P energy: -65.539 tors. eta vs tors. theta energy: -133.202 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1323.531397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.531397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.456263 (E_RNA) where: Base-Base interactions energy: -909.062 where: short stacking energy: -404.081 Base-Backbone interact. energy: -0.559 local terms energy: -415.835976 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -54.252 tors. eta vs tors. theta energy: -127.108 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1215.734160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.734160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.331563 (E_RNA) where: Base-Base interactions energy: -836.242 where: short stacking energy: -366.095 Base-Backbone interact. energy: 0.147 local terms energy: -380.236934 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -111.309 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1200.145060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.145060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.267846 (E_RNA) where: Base-Base interactions energy: -835.882 where: short stacking energy: -366.008 Base-Backbone interact. energy: -0.447 local terms energy: -364.938610 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -112.964 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1165.342410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.342410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.156515 (E_RNA) where: Base-Base interactions energy: -800.576 where: short stacking energy: -342.764 Base-Backbone interact. energy: -1.295 local terms energy: -364.286365 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -107.322 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1105.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.017381 (E_RNA) where: Base-Base interactions energy: -772.981 where: short stacking energy: -338.167 Base-Backbone interact. energy: -1.048 local terms energy: -331.988540 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -91.771 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1040.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.123648 (E_RNA) where: Base-Base interactions energy: -712.801 where: short stacking energy: -303.412 Base-Backbone interact. energy: -0.014 local terms energy: -328.308984 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -75.252 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: 266 Temperature: 1.300000 Total energy: -958.650757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.650757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.430896 (E_RNA) where: Base-Base interactions energy: -647.593 where: short stacking energy: -261.705 Base-Backbone interact. energy: -1.399 local terms energy: -310.439376 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -58.368 tors. eta vs tors. theta energy: -61.064 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -968.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.071665 (E_RNA) where: Base-Base interactions energy: -687.623 where: short stacking energy: -286.938 Base-Backbone interact. energy: -0.447 local terms energy: -281.002248 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -71.416 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1418.661576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.818438 (E_RNA) where: Base-Base interactions energy: -986.026 where: short stacking energy: -440.374 Base-Backbone interact. energy: 0.294 local terms energy: -433.086340 where: bonds (distance) C4'-P energy: -80.851 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -93.163 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -129.229 Dist. restrs. and SS energy: 0.157 (S_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: 267 Temperature: 0.950000 Total energy: -1351.631994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.631994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.380066 (E_RNA) where: Base-Base interactions energy: -937.592 where: short stacking energy: -416.290 Base-Backbone interact. energy: -1.162 local terms energy: -414.625567 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -94.718 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -122.889 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1293.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.790331 (E_RNA) where: Base-Base interactions energy: -893.732 where: short stacking energy: -422.893 Base-Backbone interact. energy: -0.228 local terms energy: -399.830716 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -85.563 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -122.876 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1268.475471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.475471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.841675 (E_RNA) where: Base-Base interactions energy: -870.005 where: short stacking energy: -382.646 Base-Backbone interact. energy: -0.879 local terms energy: -397.957684 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -74.399 flat angles C4'-P-C4' energy: -85.096 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -111.449 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1204.661467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.661467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.458989 (E_RNA) where: Base-Base interactions energy: -813.332 where: short stacking energy: -354.089 Base-Backbone interact. energy: -0.368 local terms energy: -391.758656 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -74.615 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -104.379 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1228.570281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.570281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.252841 (E_RNA) where: Base-Base interactions energy: -840.098 where: short stacking energy: -366.731 Base-Backbone interact. energy: -0.954 local terms energy: -388.200418 where: bonds (distance) C4'-P energy: -69.233 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -76.257 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -111.062 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1083.264620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.264620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.975803 (E_RNA) where: Base-Base interactions energy: -748.808 where: short stacking energy: -316.683 Base-Backbone interact. energy: -1.422 local terms energy: -333.745806 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -77.903 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -84.365 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1021.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.054792 (E_RNA) where: Base-Base interactions energy: -693.954 where: short stacking energy: -288.470 Base-Backbone interact. energy: -0.797 local terms energy: -328.304128 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -72.480 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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -977.874130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.874130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.141720 (E_RNA) where: Base-Base interactions energy: -671.543 where: short stacking energy: -286.603 Base-Backbone interact. energy: -0.084 local terms energy: -307.514342 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -75.173 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -952.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.922296 (E_RNA) where: Base-Base interactions energy: -663.297 where: short stacking energy: -281.781 Base-Backbone interact. energy: 0.367 local terms energy: -289.991642 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -68.962 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1404.444144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.715079 (E_RNA) where: Base-Base interactions energy: -979.536 where: short stacking energy: -441.693 Base-Backbone interact. energy: -1.176 local terms energy: -424.002939 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -85.885 flat angles C4'-P-C4' energy: -85.047 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -127.901 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1364.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.583670 (E_RNA) where: Base-Base interactions energy: -935.521 where: short stacking energy: -407.696 Base-Backbone interact. energy: -4.041 local terms energy: -426.021669 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -71.402 flat angles C4'-P-C4' energy: -89.242 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -130.391 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1276.863448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.863448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.422085 (E_RNA) where: Base-Base interactions energy: -884.271 where: short stacking energy: -398.560 Base-Backbone interact. energy: -0.234 local terms energy: -392.916967 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -119.405 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1249.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.403387 (E_RNA) where: Base-Base interactions energy: -862.810 where: short stacking energy: -378.147 Base-Backbone interact. energy: -0.530 local terms energy: -386.063210 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -77.293 flat angles C4'-P-C4' energy: -75.903 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -113.005 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1175.723711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.723711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.375584 (E_RNA) where: Base-Base interactions energy: -823.120 where: short stacking energy: -346.101 Base-Backbone interact. energy: 2.356 local terms energy: -355.611354 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -98.952 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1161.693905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.693905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.330429 (E_RNA) where: Base-Base interactions energy: -793.513 where: short stacking energy: -343.576 Base-Backbone interact. energy: -1.041 local terms energy: -367.776908 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -104.059 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1068.385216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.385216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.911512 (E_RNA) where: Base-Base interactions energy: -724.844 where: short stacking energy: -315.269 Base-Backbone interact. energy: -1.581 local terms energy: -343.486987 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -88.335 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1019.168096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.168096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.057390 (E_RNA) where: Base-Base interactions energy: -702.986 where: short stacking energy: -296.713 Base-Backbone interact. energy: 0.501 local terms energy: -317.572118 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -73.365 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1020.605955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.605955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.218519 (E_RNA) where: Base-Base interactions energy: -705.407 where: short stacking energy: -292.301 Base-Backbone interact. energy: -0.445 local terms energy: -315.366443 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -77.436 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -943.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.000980 (E_RNA) where: Base-Base interactions energy: -650.273 where: short stacking energy: -261.669 Base-Backbone interact. energy: -0.693 local terms energy: -294.035089 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -57.369 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1420.860266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.860266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.606931 (E_RNA) where: Base-Base interactions energy: -984.916 where: short stacking energy: -439.110 Base-Backbone interact. energy: 1.224 local terms energy: -437.914797 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -71.768 tors. eta vs tors. theta energy: -131.658 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1343.411438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.411438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.551411 (E_RNA) where: Base-Base interactions energy: -943.608 where: short stacking energy: -398.240 Base-Backbone interact. energy: -1.265 local terms energy: -399.678191 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -115.884 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1272.737579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.737579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.340865 (E_RNA) where: Base-Base interactions energy: -860.167 where: short stacking energy: -384.843 Base-Backbone interact. energy: -2.048 local terms energy: -411.125264 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -91.318 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -112.920 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1237.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.801945 (E_RNA) where: Base-Base interactions energy: -839.856 where: short stacking energy: -371.572 Base-Backbone interact. energy: -0.533 local terms energy: -398.413114 where: bonds (distance) C4'-P energy: -72.272 bonds (distance) P-C4' energy: -74.612 flat angles C4'-P-C4' energy: -83.022 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -108.182 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1227.565440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.565440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.817867 (E_RNA) where: Base-Base interactions energy: -837.817 where: short stacking energy: -366.232 Base-Backbone interact. energy: -0.372 local terms energy: -389.629742 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -78.114 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -105.418 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1197.187916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.187916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.818415 (E_RNA) where: Base-Base interactions energy: -838.691 where: short stacking energy: -359.153 Base-Backbone interact. energy: -1.038 local terms energy: -358.088805 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -79.359 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -110.036 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1084.875261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.875261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.593420 (E_RNA) where: Base-Base interactions energy: -744.933 where: short stacking energy: -315.599 Base-Backbone interact. energy: -0.030 local terms energy: -340.630375 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -89.938 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1033.118987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.032637 (E_RNA) where: Base-Base interactions energy: -716.095 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.627 local terms energy: -315.310320 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -75.062 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -995.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.195009 (E_RNA) where: Base-Base interactions energy: -702.405 where: short stacking energy: -291.017 Base-Backbone interact. energy: -0.631 local terms energy: -293.158858 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -76.634 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -948.573342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.573342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.540975 (E_RNA) where: Base-Base interactions energy: -629.450 where: short stacking energy: -266.301 Base-Backbone interact. energy: -0.209 local terms energy: -319.881898 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -72.998 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1414.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.034522 (E_RNA) where: Base-Base interactions energy: -975.204 where: short stacking energy: -427.638 Base-Backbone interact. energy: -0.159 local terms energy: -439.670837 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -82.074 flat angles C4'-P-C4' energy: -91.240 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -135.001 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1326.125625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.125625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.190258 (E_RNA) where: Base-Base interactions energy: -911.526 where: short stacking energy: -403.993 Base-Backbone interact. energy: -0.239 local terms energy: -417.425841 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -93.415 flat angles P-C4'-P energy: -61.296 tors. eta vs tors. theta energy: -118.912 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1266.264588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.264588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.675897 (E_RNA) where: Base-Base interactions energy: -863.807 where: short stacking energy: -403.413 Base-Backbone interact. energy: -1.547 local terms energy: -401.322277 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -91.044 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -121.059 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1244.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.832619 (E_RNA) where: Base-Base interactions energy: -847.451 where: short stacking energy: -376.742 Base-Backbone interact. energy: -0.953 local terms energy: -396.428485 where: bonds (distance) C4'-P energy: -79.384 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -61.585 tors. eta vs tors. theta energy: -107.589 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1219.556988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.556988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.402697 (E_RNA) where: Base-Base interactions energy: -838.259 where: short stacking energy: -367.362 Base-Backbone interact. energy: -1.262 local terms energy: -380.881699 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -114.526 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: 270 Temperature: 1.150000 Total energy: -1170.079674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.079674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.558111 (E_RNA) where: Base-Base interactions energy: -805.432 where: short stacking energy: -332.262 Base-Backbone interact. energy: -1.301 local terms energy: -363.825020 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -91.518 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1065.882509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.882509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.952753 (E_RNA) where: Base-Base interactions energy: -727.558 where: short stacking energy: -308.961 Base-Backbone interact. energy: 5.029 local terms energy: -344.423754 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -85.462 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1029.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.173019 (E_RNA) where: Base-Base interactions energy: -709.539 where: short stacking energy: -294.279 Base-Backbone interact. energy: -1.074 local terms energy: -319.559452 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -80.218 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -991.222844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.222844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.021074 (E_RNA) where: Base-Base interactions energy: -659.992 where: short stacking energy: -274.222 Base-Backbone interact. energy: -2.149 local terms energy: -329.880275 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -66.988 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -957.070560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.070560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.724128 (E_RNA) where: Base-Base interactions energy: -665.599 where: short stacking energy: -278.151 Base-Backbone interact. energy: 2.959 local terms energy: -295.084613 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -61.787 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1418.120764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.120764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.405024 (E_RNA) where: Base-Base interactions energy: -967.564 where: short stacking energy: -438.940 Base-Backbone interact. energy: -0.420 local terms energy: -450.421045 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -96.607 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -137.563 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1348.879902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.879902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.630207 (E_RNA) where: Base-Base interactions energy: -929.216 where: short stacking energy: -400.002 Base-Backbone interact. energy: 0.153 local terms energy: -420.567423 where: bonds (distance) C4'-P energy: -89.074 bonds (distance) P-C4' energy: -78.754 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -119.148 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1277.182119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.182119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.001908 (E_RNA) where: Base-Base interactions energy: -882.061 where: short stacking energy: -380.336 Base-Backbone interact. energy: -1.233 local terms energy: -394.708370 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -58.329 tors. eta vs tors. theta energy: -109.551 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1237.084268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.084268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.932523 (E_RNA) where: Base-Base interactions energy: -839.568 where: short stacking energy: -367.694 Base-Backbone interact. energy: 0.561 local terms energy: -398.924915 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -86.028 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -113.025 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1214.974352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.974352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.423495 (E_RNA) where: Base-Base interactions energy: -843.636 where: short stacking energy: -358.624 Base-Backbone interact. energy: 2.545 local terms energy: -374.331793 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -97.351 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1156.184328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.184328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.534299 (E_RNA) where: Base-Base interactions energy: -797.238 where: short stacking energy: -336.428 Base-Backbone interact. energy: 0.328 local terms energy: -360.624656 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -98.581 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1097.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.838711 (E_RNA) where: Base-Base interactions energy: -750.078 where: short stacking energy: -309.046 Base-Backbone interact. energy: -1.019 local terms energy: -347.741579 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -91.304 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -974.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.518326 (E_RNA) where: Base-Base interactions energy: -675.472 where: short stacking energy: -287.081 Base-Backbone interact. energy: 2.341 local terms energy: -302.387747 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -74.665 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -971.844072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.844072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.383961 (E_RNA) where: Base-Base interactions energy: -665.829 where: short stacking energy: -267.280 Base-Backbone interact. energy: -1.493 local terms energy: -305.061581 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -60.039 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -985.727650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.727650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.213458 (E_RNA) where: Base-Base interactions energy: -661.745 where: short stacking energy: -264.994 Base-Backbone interact. energy: -0.984 local terms energy: -323.484615 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -63.820 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1410.634279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.634279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.437858 (E_RNA) where: Base-Base interactions energy: -996.413 where: short stacking energy: -435.222 Base-Backbone interact. energy: 3.383 local terms energy: -418.407862 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -86.875 flat angles P-C4'-P energy: -68.685 tors. eta vs tors. theta energy: -132.357 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1362.435465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.435465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.738231 (E_RNA) where: Base-Base interactions energy: -935.670 where: short stacking energy: -422.976 Base-Backbone interact. energy: -1.448 local terms energy: -426.620052 where: bonds (distance) C4'-P energy: -75.860 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -90.757 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -131.032 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1301.575344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.575344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.620993 (E_RNA) where: Base-Base interactions energy: -904.564 where: short stacking energy: -384.026 Base-Backbone interact. energy: -1.698 local terms energy: -396.359189 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -111.184 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1239.948521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.948521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.132734 (E_RNA) where: Base-Base interactions energy: -844.681 where: short stacking energy: -376.200 Base-Backbone interact. energy: -0.739 local terms energy: -394.712495 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -81.221 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -109.768 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1150.017749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.017749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.296576 (E_RNA) where: Base-Base interactions energy: -806.767 where: short stacking energy: -329.176 Base-Backbone interact. energy: -0.087 local terms energy: -343.442565 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -88.130 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1157.125080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.125080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.758519 (E_RNA) where: Base-Base interactions energy: -798.824 where: short stacking energy: -333.166 Base-Backbone interact. energy: -3.305 local terms energy: -355.630175 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -55.084 tors. eta vs tors. theta energy: -93.561 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1100.578837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.578837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.888837 (E_RNA) where: Base-Base interactions energy: -769.431 where: short stacking energy: -314.926 Base-Backbone interact. energy: -1.787 local terms energy: -329.670850 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -86.167 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1005.087511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.087511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.005599 (E_RNA) where: Base-Base interactions energy: -691.255 where: short stacking energy: -297.198 Base-Backbone interact. energy: 0.070 local terms energy: -314.820730 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -78.344 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1004.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.304693 (E_RNA) where: Base-Base interactions energy: -708.013 where: short stacking energy: -287.459 Base-Backbone interact. energy: -4.527 local terms energy: -292.764745 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -70.728 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1006.738666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.738666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.535201 (E_RNA) where: Base-Base interactions energy: -717.471 where: short stacking energy: -292.499 Base-Backbone interact. energy: -0.027 local terms energy: -290.036800 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -70.978 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1394.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.096391 (E_RNA) where: Base-Base interactions energy: -971.133 where: short stacking energy: -438.528 Base-Backbone interact. energy: -1.864 local terms energy: -422.099653 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -91.073 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -124.764 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1347.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.657743 (E_RNA) where: Base-Base interactions energy: -929.733 where: short stacking energy: -399.369 Base-Backbone interact. energy: -1.706 local terms energy: -417.219016 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -63.949 tors. eta vs tors. theta energy: -124.779 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1273.941994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.941994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.904488 (E_RNA) where: Base-Base interactions energy: -860.784 where: short stacking energy: -394.298 Base-Backbone interact. energy: 2.671 local terms energy: -416.791461 where: bonds (distance) C4'-P energy: -74.725 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -119.344 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: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1191.092009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.092009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.237091 (E_RNA) where: Base-Base interactions energy: -837.317 where: short stacking energy: -345.389 Base-Backbone interact. energy: -0.628 local terms energy: -353.292387 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -85.730 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1204.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.001483 (E_RNA) where: Base-Base interactions energy: -821.704 where: short stacking energy: -354.436 Base-Backbone interact. energy: -1.193 local terms energy: -382.103684 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -105.994 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1175.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.697189 (E_RNA) where: Base-Base interactions energy: -816.469 where: short stacking energy: -351.183 Base-Backbone interact. energy: -0.348 local terms energy: -358.880758 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -97.038 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1067.036194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.800694 (E_RNA) where: Base-Base interactions energy: -750.261 where: short stacking energy: -331.467 Base-Backbone interact. energy: -0.053 local terms energy: -317.486280 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -86.028 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: 273 Temperature: 1.250000 Total energy: -995.725510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.725510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.926343 (E_RNA) where: Base-Base interactions energy: -688.841 where: short stacking energy: -293.724 Base-Backbone interact. energy: -0.233 local terms energy: -307.852300 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -76.754 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -982.570014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.570014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.550137 (E_RNA) where: Base-Base interactions energy: -677.579 where: short stacking energy: -271.507 Base-Backbone interact. energy: -1.799 local terms energy: -304.173076 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -67.665 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -958.357107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.357107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.959205 (E_RNA) where: Base-Base interactions energy: -661.491 where: short stacking energy: -279.237 Base-Backbone interact. energy: -2.640 local terms energy: -294.828336 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -68.182 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1378.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.762038 (E_RNA) where: Base-Base interactions energy: -941.604 where: short stacking energy: -402.536 Base-Backbone interact. energy: -2.250 local terms energy: -434.908238 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -90.662 flat angles P-C4'-P energy: -63.109 tors. eta vs tors. theta energy: -128.416 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1346.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.831646 (E_RNA) where: Base-Base interactions energy: -925.790 where: short stacking energy: -416.361 Base-Backbone interact. energy: -0.938 local terms energy: -422.103766 where: bonds (distance) C4'-P energy: -81.204 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -84.140 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -127.282 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1227.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.336668 (E_RNA) where: Base-Base interactions energy: -841.960 where: short stacking energy: -365.649 Base-Backbone interact. energy: -0.464 local terms energy: -385.912555 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -83.493 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -103.820 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1249.580890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.580890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.013205 (E_RNA) where: Base-Base interactions energy: -849.646 where: short stacking energy: -351.479 Base-Backbone interact. energy: -0.741 local terms energy: -399.625869 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -89.245 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -104.633 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1211.291836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.291836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.650715 (E_RNA) where: Base-Base interactions energy: -832.416 where: short stacking energy: -349.884 Base-Backbone interact. energy: -0.268 local terms energy: -378.966734 where: bonds (distance) C4'-P energy: -74.689 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -97.060 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1153.921728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.921728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.491247 (E_RNA) where: Base-Base interactions energy: -789.796 where: short stacking energy: -331.393 Base-Backbone interact. energy: -0.679 local terms energy: -364.016163 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -93.336 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1022.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.153004 (E_RNA) where: Base-Base interactions energy: -694.895 where: short stacking energy: -288.108 Base-Backbone interact. energy: -0.945 local terms energy: -327.313046 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -75.851 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 0.339 (S_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: 274 Temperature: 1.250000 Total energy: -1048.524966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.524966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.958536 (E_RNA) where: Base-Base interactions energy: -720.366 where: short stacking energy: -282.119 Base-Backbone interact. energy: -1.509 local terms energy: -327.083695 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -78.050 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -77.850 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -988.840329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.840329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.684429 (E_RNA) where: Base-Base interactions energy: -687.831 where: short stacking energy: -292.345 Base-Backbone interact. energy: -1.939 local terms energy: -299.914262 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -73.060 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -944.358983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.091105 (E_RNA) where: Base-Base interactions energy: -665.328 where: short stacking energy: -287.154 Base-Backbone interact. energy: 1.453 local terms energy: -281.216435 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -72.334 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1409.172485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.172485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.498495 (E_RNA) where: Base-Base interactions energy: -971.562 where: short stacking energy: -429.921 Base-Backbone interact. energy: -1.129 local terms energy: -436.807279 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -84.440 flat angles C4'-P-C4' energy: -92.581 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -135.808 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1334.008380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.008380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.250554 (E_RNA) where: Base-Base interactions energy: -929.970 where: short stacking energy: -399.043 Base-Backbone interact. energy: -0.688 local terms energy: -404.592314 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -120.075 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1274.685362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.685362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.414978 (E_RNA) where: Base-Base interactions energy: -882.724 where: short stacking energy: -402.564 Base-Backbone interact. energy: -0.538 local terms energy: -392.153734 where: bonds (distance) C4'-P energy: -73.266 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -85.168 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -109.349 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1221.348414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.348414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.398886 (E_RNA) where: Base-Base interactions energy: -840.029 where: short stacking energy: -372.652 Base-Backbone interact. energy: -0.506 local terms energy: -380.863941 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -109.634 Dist. restrs. and SS energy: 0.050 (S_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: 275 Temperature: 1.100000 Total energy: -1194.049745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.557011 (E_RNA) where: Base-Base interactions energy: -817.769 where: short stacking energy: -347.542 Base-Backbone interact. energy: -0.994 local terms energy: -376.794165 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -98.425 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1024.968648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.968648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.380995 (E_RNA) where: Base-Base interactions energy: -682.827 where: short stacking energy: -277.373 Base-Backbone interact. energy: -0.143 local terms energy: -343.410834 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -74.633 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1157.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.902415 (E_RNA) where: Base-Base interactions energy: -810.335 where: short stacking energy: -341.956 Base-Backbone interact. energy: -0.366 local terms energy: -347.201491 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -74.936 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -92.738 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1007.419220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.419220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.479076 (E_RNA) where: Base-Base interactions energy: -688.142 where: short stacking energy: -283.429 Base-Backbone interact. energy: 2.823 local terms energy: -323.160309 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -80.120 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -999.122806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.122806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.175122 (E_RNA) where: Base-Base interactions energy: -670.419 where: short stacking energy: -278.506 Base-Backbone interact. energy: -0.250 local terms energy: -329.506029 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -78.170 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -80.507 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -962.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.628807 (E_RNA) where: Base-Base interactions energy: -678.705 where: short stacking energy: -284.397 Base-Backbone interact. energy: -0.518 local terms energy: -284.405946 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -69.504 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1390.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.708394 (E_RNA) where: Base-Base interactions energy: -947.541 where: short stacking energy: -425.496 Base-Backbone interact. energy: -1.426 local terms energy: -441.741256 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -76.758 flat angles C4'-P-C4' energy: -92.715 flat angles P-C4'-P energy: -63.513 tors. eta vs tors. theta energy: -131.494 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1352.103190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.103190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.451736 (E_RNA) where: Base-Base interactions energy: -923.901 where: short stacking energy: -412.038 Base-Backbone interact. energy: -1.339 local terms energy: -427.211726 where: bonds (distance) C4'-P energy: -76.075 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -63.087 tors. eta vs tors. theta energy: -130.252 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1285.832579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.832579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.837183 (E_RNA) where: Base-Base interactions energy: -875.335 where: short stacking energy: -377.389 Base-Backbone interact. energy: -0.243 local terms energy: -411.258957 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -75.080 flat angles C4'-P-C4' energy: -93.653 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -109.154 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1211.873914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.873914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.274521 (E_RNA) where: Base-Base interactions energy: -834.609 where: short stacking energy: -357.342 Base-Backbone interact. energy: -0.569 local terms energy: -377.096488 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -105.392 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1217.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.914255 (E_RNA) where: Base-Base interactions energy: -850.047 where: short stacking energy: -350.610 Base-Backbone interact. energy: -0.537 local terms energy: -367.330414 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -72.504 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -103.387 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1054.581525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.581525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.032661 (E_RNA) where: Base-Base interactions energy: -713.163 where: short stacking energy: -318.667 Base-Backbone interact. energy: -0.646 local terms energy: -341.223890 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -89.011 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -87.243 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1145.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.494305 (E_RNA) where: Base-Base interactions energy: -785.332 where: short stacking energy: -332.514 Base-Backbone interact. energy: -0.042 local terms energy: -361.120205 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -88.800 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: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1011.734978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.734978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.901281 (E_RNA) where: Base-Base interactions energy: -707.834 where: short stacking energy: -302.705 Base-Backbone interact. energy: 1.356 local terms energy: -306.424024 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -77.739 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -987.883799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.883799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.754391 (E_RNA) where: Base-Base interactions energy: -671.733 where: short stacking energy: -293.333 Base-Backbone interact. energy: 0.104 local terms energy: -317.124892 where: bonds (distance) C4'-P energy: -69.943 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -74.787 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -985.759362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.759362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.242050 (E_RNA) where: Base-Base interactions energy: -690.906 where: short stacking energy: -290.747 Base-Backbone interact. energy: -0.424 local terms energy: -294.912143 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -70.917 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1404.602322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.602322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.188977 (E_RNA) where: Base-Base interactions energy: -969.632 where: short stacking energy: -442.337 Base-Backbone interact. energy: -1.146 local terms energy: -434.411291 where: bonds (distance) C4'-P energy: -83.284 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -133.305 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1335.142385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.142385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.422866 (E_RNA) where: Base-Base interactions energy: -923.337 where: short stacking energy: -418.125 Base-Backbone interact. energy: -0.939 local terms energy: -411.146872 where: bonds (distance) C4'-P energy: -80.445 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1274.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.753028 (E_RNA) where: Base-Base interactions energy: -881.342 where: short stacking energy: -370.268 Base-Backbone interact. energy: -0.485 local terms energy: -392.926012 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -110.682 Dist. restrs. and SS energy: 0.169 (S_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: 277 Temperature: 1.050000 Total energy: -1215.271698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.271698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.131940 (E_RNA) where: Base-Base interactions energy: -825.783 where: short stacking energy: -371.267 Base-Backbone interact. energy: -0.686 local terms energy: -389.663113 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -108.078 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1207.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.547142 (E_RNA) where: Base-Base interactions energy: -835.103 where: short stacking energy: -364.349 Base-Backbone interact. energy: -1.795 local terms energy: -370.648574 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -105.456 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1168.825147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.825147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.276968 (E_RNA) where: Base-Base interactions energy: -826.239 where: short stacking energy: -338.012 Base-Backbone interact. energy: -1.139 local terms energy: -341.898805 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -98.189 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1033.018877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.018877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.494801 (E_RNA) where: Base-Base interactions energy: -730.545 where: short stacking energy: -310.723 Base-Backbone interact. energy: -0.854 local terms energy: -302.095861 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -71.547 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -69.284 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1007.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.562792 (E_RNA) where: Base-Base interactions energy: -701.125 where: short stacking energy: -297.472 Base-Backbone interact. energy: -1.236 local terms energy: -306.201579 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -75.954 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: 277 Temperature: 1.300000 Total energy: -948.122903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.122903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.687114 (E_RNA) where: Base-Base interactions energy: -668.830 where: short stacking energy: -276.739 Base-Backbone interact. energy: 1.440 local terms energy: -281.296604 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -66.299 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -967.944835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.563701 (E_RNA) where: Base-Base interactions energy: -666.688 where: short stacking energy: -266.128 Base-Backbone interact. energy: -0.944 local terms energy: -300.931874 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -58.608 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1417.608588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.608588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.832726 (E_RNA) where: Base-Base interactions energy: -974.576 where: short stacking energy: -439.412 Base-Backbone interact. energy: -0.147 local terms energy: -443.109975 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -81.340 flat angles C4'-P-C4' energy: -90.280 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -134.270 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1353.681347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.681347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.046637 (E_RNA) where: Base-Base interactions energy: -939.614 where: short stacking energy: -408.169 Base-Backbone interact. energy: -1.211 local terms energy: -413.222090 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -73.790 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -125.598 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1275.225792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.225792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.622553 (E_RNA) where: Base-Base interactions energy: -874.790 where: short stacking energy: -377.525 Base-Backbone interact. energy: -1.603 local terms energy: -399.229007 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -110.138 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1252.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.856814 (E_RNA) where: Base-Base interactions energy: -858.210 where: short stacking energy: -397.502 Base-Backbone interact. energy: -1.177 local terms energy: -393.469970 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -82.706 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -110.614 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1150.852240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.852240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.546689 (E_RNA) where: Base-Base interactions energy: -777.100 where: short stacking energy: -333.897 Base-Backbone interact. energy: -1.328 local terms energy: -373.118386 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -95.607 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1179.160032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.160032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.564897 (E_RNA) where: Base-Base interactions energy: -811.599 where: short stacking energy: -336.858 Base-Backbone interact. energy: -1.618 local terms energy: -366.348125 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -100.096 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1002.531550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.531550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.912358 (E_RNA) where: Base-Base interactions energy: -681.418 where: short stacking energy: -293.782 Base-Backbone interact. energy: -1.956 local terms energy: -319.538419 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -67.980 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1038.083624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.083624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.416335 (E_RNA) where: Base-Base interactions energy: -711.683 where: short stacking energy: -305.882 Base-Backbone interact. energy: -0.232 local terms energy: -326.501810 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -81.730 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1020.641888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.641888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.942202 (E_RNA) where: Base-Base interactions energy: -706.454 where: short stacking energy: -291.173 Base-Backbone interact. energy: 2.203 local terms energy: -317.691331 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -78.750 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -943.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.232572 (E_RNA) where: Base-Base interactions energy: -631.312 where: short stacking energy: -261.053 Base-Backbone interact. energy: 0.443 local terms energy: -313.363557 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -70.047 flat angles C4'-P-C4' energy: -77.227 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -67.815 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1398.854679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.854679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.297438 (E_RNA) where: Base-Base interactions energy: -953.286 where: short stacking energy: -425.125 Base-Backbone interact. energy: -2.358 local terms energy: -443.653769 where: bonds (distance) C4'-P energy: -74.400 bonds (distance) P-C4' energy: -78.790 flat angles C4'-P-C4' energy: -91.701 flat angles P-C4'-P energy: -64.155 tors. eta vs tors. theta energy: -134.607 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1348.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.072600 (E_RNA) where: Base-Base interactions energy: -904.228 where: short stacking energy: -398.891 Base-Backbone interact. energy: -0.900 local terms energy: -443.944788 where: bonds (distance) C4'-P energy: -82.041 bonds (distance) P-C4' energy: -83.941 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -120.091 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1267.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.952842 (E_RNA) where: Base-Base interactions energy: -887.086 where: short stacking energy: -374.583 Base-Backbone interact. energy: -0.682 local terms energy: -380.184854 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -101.686 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1237.523203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.523203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.954662 (E_RNA) where: Base-Base interactions energy: -855.533 where: short stacking energy: -366.749 Base-Backbone interact. energy: -0.957 local terms energy: -381.465108 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -79.429 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -94.876 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1191.984293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.984293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.734897 (E_RNA) where: Base-Base interactions energy: -821.060 where: short stacking energy: -341.228 Base-Backbone interact. energy: -1.666 local terms energy: -370.009006 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -77.124 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -101.639 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1170.803964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.803964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.340829 (E_RNA) where: Base-Base interactions energy: -791.326 where: short stacking energy: -350.382 Base-Backbone interact. energy: -0.998 local terms energy: -379.016882 where: bonds (distance) C4'-P energy: -81.417 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -102.236 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -990.536583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.536583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.587589 (E_RNA) where: Base-Base interactions energy: -690.644 where: short stacking energy: -301.314 Base-Backbone interact. energy: 0.493 local terms energy: -301.437121 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -73.193 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1065.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.628687 (E_RNA) where: Base-Base interactions energy: -739.010 where: short stacking energy: -311.782 Base-Backbone interact. energy: -1.437 local terms energy: -326.181676 where: bonds (distance) C4'-P energy: -73.463 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -82.619 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1007.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.266620 (E_RNA) where: Base-Base interactions energy: -688.736 where: short stacking energy: -277.651 Base-Backbone interact. energy: 0.658 local terms energy: -320.188041 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -68.590 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -74.817 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -957.912673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.912673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.786426 (E_RNA) where: Base-Base interactions energy: -664.657 where: short stacking energy: -278.510 Base-Backbone interact. energy: 0.009 local terms energy: -294.138493 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -65.387 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1395.625527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.625527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.261066 (E_RNA) where: Base-Base interactions energy: -972.892 where: short stacking energy: -435.511 Base-Backbone interact. energy: -3.260 local terms energy: -420.109118 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -94.800 flat angles P-C4'-P energy: -65.114 tors. eta vs tors. theta energy: -129.221 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1309.440032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.440032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.787331 (E_RNA) where: Base-Base interactions energy: -885.680 where: short stacking energy: -391.585 Base-Backbone interact. energy: -1.118 local terms energy: -422.989292 where: bonds (distance) C4'-P energy: -79.422 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -91.604 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -116.631 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1270.310213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.310213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.522284 (E_RNA) where: Base-Base interactions energy: -874.954 where: short stacking energy: -387.926 Base-Backbone interact. energy: -1.339 local terms energy: -395.229633 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -79.097 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -67.005 tors. eta vs tors. theta energy: -101.398 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1223.651537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.651537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.955596 (E_RNA) where: Base-Base interactions energy: -834.289 where: short stacking energy: -369.930 Base-Backbone interact. energy: 3.242 local terms energy: -392.908957 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -80.357 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -110.755 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1210.049624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.049624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.442179 (E_RNA) where: Base-Base interactions energy: -837.962 where: short stacking energy: -352.152 Base-Backbone interact. energy: -1.620 local terms energy: -370.859331 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -99.972 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1121.421369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.421369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.239752 (E_RNA) where: Base-Base interactions energy: -794.522 where: short stacking energy: -322.863 Base-Backbone interact. energy: -0.577 local terms energy: -327.140504 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -84.113 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1075.615369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.615369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.437734 (E_RNA) where: Base-Base interactions energy: -745.307 where: short stacking energy: -313.408 Base-Backbone interact. energy: -1.125 local terms energy: -330.005711 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -82.530 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -973.229347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.229347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.225499 (E_RNA) where: Base-Base interactions energy: -669.294 where: short stacking energy: -278.787 Base-Backbone interact. energy: -0.895 local terms energy: -304.036520 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -72.950 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -993.997288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.997288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.394007 (E_RNA) where: Base-Base interactions energy: -694.949 where: short stacking energy: -290.140 Base-Backbone interact. energy: -0.819 local terms energy: -298.626633 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -70.165 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -945.367155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.367155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.039020 (E_RNA) where: Base-Base interactions energy: -630.626 where: short stacking energy: -253.455 Base-Backbone interact. energy: -0.782 local terms energy: -314.631269 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -76.893 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1378.701667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.701667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.842980 (E_RNA) where: Base-Base interactions energy: -949.085 where: short stacking energy: -420.555 Base-Backbone interact. energy: -0.403 local terms energy: -429.354380 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -92.784 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -128.619 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1321.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.039837 (E_RNA) where: Base-Base interactions energy: -904.872 where: short stacking energy: -398.769 Base-Backbone interact. energy: -1.796 local terms energy: -415.371984 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -90.228 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -117.382 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: 281 Temperature: 1.000000 Total energy: -1259.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.926366 (E_RNA) where: Base-Base interactions energy: -852.199 where: short stacking energy: -391.871 Base-Backbone interact. energy: -0.863 local terms energy: -406.864715 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -80.741 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -114.283 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1261.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.210417 (E_RNA) where: Base-Base interactions energy: -884.206 where: short stacking energy: -380.443 Base-Backbone interact. energy: -0.292 local terms energy: -376.712749 where: bonds (distance) C4'-P energy: -75.320 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -108.339 Dist. restrs. and SS energy: 0.102 (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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1202.318174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.318174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.957703 (E_RNA) where: Base-Base interactions energy: -828.078 where: short stacking energy: -359.505 Base-Backbone interact. energy: -0.205 local terms energy: -374.675443 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -110.025 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1155.539207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.539207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.310010 (E_RNA) where: Base-Base interactions energy: -801.040 where: short stacking energy: -348.525 Base-Backbone interact. energy: 2.823 local terms energy: -358.092895 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -98.940 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1078.222746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.222746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.565683 (E_RNA) where: Base-Base interactions energy: -728.667 where: short stacking energy: -332.829 Base-Backbone interact. energy: -1.255 local terms energy: -350.642980 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -103.077 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -990.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.896001 (E_RNA) where: Base-Base interactions energy: -676.991 where: short stacking energy: -292.125 Base-Backbone interact. energy: 0.528 local terms energy: -314.433104 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -53.664 tors. eta vs tors. theta energy: -81.875 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -984.875942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.875942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.405179 (E_RNA) where: Base-Base interactions energy: -678.180 where: short stacking energy: -273.312 Base-Backbone interact. energy: -1.117 local terms energy: -306.107719 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -77.613 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -968.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.451822 (E_RNA) where: Base-Base interactions energy: -688.410 where: short stacking energy: -287.945 Base-Backbone interact. energy: 0.167 local terms energy: -282.209126 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1378.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.922166 (E_RNA) where: Base-Base interactions energy: -932.574 where: short stacking energy: -405.561 Base-Backbone interact. energy: -0.726 local terms energy: -445.622830 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -92.732 flat angles P-C4'-P energy: -72.530 tors. eta vs tors. theta energy: -126.227 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1316.786803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.786803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.274404 (E_RNA) where: Base-Base interactions energy: -909.158 where: short stacking energy: -404.743 Base-Backbone interact. energy: 0.715 local terms energy: -409.830923 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -76.448 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -118.012 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1272.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.898232 (E_RNA) where: Base-Base interactions energy: -867.567 where: short stacking energy: -396.447 Base-Backbone interact. energy: -0.856 local terms energy: -404.474996 where: bonds (distance) C4'-P energy: -72.082 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -56.949 tors. eta vs tors. theta energy: -118.495 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1201.005533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.005533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.638483 (E_RNA) where: Base-Base interactions energy: -826.904 where: short stacking energy: -356.143 Base-Backbone interact. energy: -1.010 local terms energy: -373.724408 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -82.733 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -100.608 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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1206.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.946284 (E_RNA) where: Base-Base interactions energy: -838.329 where: short stacking energy: -360.959 Base-Backbone interact. energy: 0.431 local terms energy: -369.048458 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -82.381 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -107.170 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1132.066748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.066748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.027728 (E_RNA) where: Base-Base interactions energy: -782.982 where: short stacking energy: -327.650 Base-Backbone interact. energy: -0.433 local terms energy: -349.612043 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -84.872 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1117.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.973249 (E_RNA) where: Base-Base interactions energy: -775.653 where: short stacking energy: -331.067 Base-Backbone interact. energy: -3.013 local terms energy: -339.307269 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -92.581 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1013.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.436890 (E_RNA) where: Base-Base interactions energy: -672.305 where: short stacking energy: -280.864 Base-Backbone interact. energy: 0.768 local terms energy: -342.900175 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -76.031 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -985.181067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.181067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.012415 (E_RNA) where: Base-Base interactions energy: -672.597 where: short stacking energy: -264.291 Base-Backbone interact. energy: 0.478 local terms energy: -313.893715 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -74.681 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -952.982017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.982017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.857768 (E_RNA) where: Base-Base interactions energy: -645.401 where: short stacking energy: -261.500 Base-Backbone interact. energy: -0.546 local terms energy: -307.909957 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -66.037 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1415.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.264724 (E_RNA) where: Base-Base interactions energy: -981.558 where: short stacking energy: -424.416 Base-Backbone interact. energy: -2.107 local terms energy: -432.599690 where: bonds (distance) C4'-P energy: -82.736 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -91.811 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -124.607 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1285.992208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.992208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.335596 (E_RNA) where: Base-Base interactions energy: -878.375 where: short stacking energy: -400.150 Base-Backbone interact. energy: -1.004 local terms energy: -406.956523 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -118.088 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1284.311645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.311645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.955211 (E_RNA) where: Base-Base interactions energy: -889.857 where: short stacking energy: -394.347 Base-Backbone interact. energy: -1.590 local terms energy: -393.507965 where: bonds (distance) C4'-P energy: -73.341 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -86.705 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -111.636 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1233.514134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.514134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.893329 (E_RNA) where: Base-Base interactions energy: -852.913 where: short stacking energy: -385.468 Base-Backbone interact. energy: -1.582 local terms energy: -379.398739 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -87.397 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -109.828 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1208.479155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.479155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.862365 (E_RNA) where: Base-Base interactions energy: -832.647 where: short stacking energy: -359.661 Base-Backbone interact. energy: 3.917 local terms energy: -380.132241 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -106.993 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1133.224708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.224708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.592176 (E_RNA) where: Base-Base interactions energy: -781.971 where: short stacking energy: -317.652 Base-Backbone interact. energy: -0.716 local terms energy: -350.904530 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -92.560 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1100.261009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.261009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.949484 (E_RNA) where: Base-Base interactions energy: -782.741 where: short stacking energy: -320.523 Base-Backbone interact. energy: -0.594 local terms energy: -317.614522 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -80.071 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1003.261961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.261961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.967308 (E_RNA) where: Base-Base interactions energy: -683.396 where: short stacking energy: -295.906 Base-Backbone interact. energy: 0.066 local terms energy: -320.637263 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -72.744 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -980.735360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.735360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.683813 (E_RNA) where: Base-Base interactions energy: -674.043 where: short stacking energy: -278.341 Base-Backbone interact. energy: 0.678 local terms energy: -308.318860 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -71.408 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -952.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.318145 (E_RNA) where: Base-Base interactions energy: -663.238 where: short stacking energy: -261.970 Base-Backbone interact. energy: -0.382 local terms energy: -289.698259 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -64.086 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1387.762710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.762710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.856162 (E_RNA) where: Base-Base interactions energy: -948.425 where: short stacking energy: -412.092 Base-Backbone interact. energy: -2.400 local terms energy: -437.031673 where: bonds (distance) C4'-P energy: -84.274 bonds (distance) P-C4' energy: -81.313 flat angles C4'-P-C4' energy: -91.325 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -120.806 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1316.496032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.496032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.240016 (E_RNA) where: Base-Base interactions energy: -878.676 where: short stacking energy: -412.661 Base-Backbone interact. energy: -0.643 local terms energy: -437.921421 where: bonds (distance) C4'-P energy: -79.753 bonds (distance) P-C4' energy: -77.608 flat angles C4'-P-C4' energy: -86.558 flat angles P-C4'-P energy: -64.020 tors. eta vs tors. theta energy: -129.982 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1281.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.189803 (E_RNA) where: Base-Base interactions energy: -880.123 where: short stacking energy: -379.921 Base-Backbone interact. energy: 0.058 local terms energy: -402.124796 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -75.306 flat angles C4'-P-C4' energy: -86.095 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -112.734 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1196.837684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.837684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.204119 (E_RNA) where: Base-Base interactions energy: -809.494 where: short stacking energy: -355.534 Base-Backbone interact. energy: 3.418 local terms energy: -391.127634 where: bonds (distance) C4'-P energy: -79.467 bonds (distance) P-C4' energy: -77.200 flat angles C4'-P-C4' energy: -75.439 flat angles P-C4'-P energy: -57.260 tors. eta vs tors. theta energy: -101.762 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1200.531941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.531941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.813673 (E_RNA) where: Base-Base interactions energy: -833.924 where: short stacking energy: -363.086 Base-Backbone interact. energy: -0.395 local terms energy: -366.494604 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -60.015 tors. eta vs tors. theta energy: -106.815 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1120.268729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.268729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.888311 (E_RNA) where: Base-Base interactions energy: -780.556 where: short stacking energy: -321.779 Base-Backbone interact. energy: -0.346 local terms energy: -340.986193 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -84.480 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -83.829 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1104.509806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.509806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.323360 (E_RNA) where: Base-Base interactions energy: -747.895 where: short stacking energy: -325.070 Base-Backbone interact. energy: -0.912 local terms energy: -356.515957 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -81.987 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -79.260 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1017.970886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.970886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.475182 (E_RNA) where: Base-Base interactions energy: -701.097 where: short stacking energy: -302.692 Base-Backbone interact. energy: -0.718 local terms energy: -316.659947 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -72.267 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -951.329565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.329565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.639121 (E_RNA) where: Base-Base interactions energy: -654.313 where: short stacking energy: -265.846 Base-Backbone interact. energy: -1.695 local terms energy: -295.631624 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -56.706 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -958.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.916802 (E_RNA) where: Base-Base interactions energy: -657.197 where: short stacking energy: -261.737 Base-Backbone interact. energy: 1.382 local terms energy: -304.101664 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1376.797221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.797221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.643340 (E_RNA) where: Base-Base interactions energy: -976.636 where: short stacking energy: -403.451 Base-Backbone interact. energy: 4.447 local terms energy: -405.454396 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -87.932 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -120.912 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1292.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.604709 (E_RNA) where: Base-Base interactions energy: -882.133 where: short stacking energy: -393.351 Base-Backbone interact. energy: -0.615 local terms energy: -409.857217 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -81.363 flat angles C4'-P-C4' energy: -87.115 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -115.895 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1248.841927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.841927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.149794 (E_RNA) where: Base-Base interactions energy: -847.074 where: short stacking energy: -356.864 Base-Backbone interact. energy: 1.562 local terms energy: -403.638024 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -82.300 flat angles C4'-P-C4' energy: -80.259 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -111.034 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1251.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.252440 (E_RNA) where: Base-Base interactions energy: -857.377 where: short stacking energy: -383.711 Base-Backbone interact. energy: -0.726 local terms energy: -394.149063 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -80.376 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -118.226 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1213.510126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.510126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.770718 (E_RNA) where: Base-Base interactions energy: -838.043 where: short stacking energy: -380.294 Base-Backbone interact. energy: -0.052 local terms energy: -375.676128 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -82.358 flat angles P-C4'-P energy: -66.247 tors. eta vs tors. theta energy: -106.059 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1144.714938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.714938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.964381 (E_RNA) where: Base-Base interactions energy: -782.154 where: short stacking energy: -312.868 Base-Backbone interact. energy: -0.720 local terms energy: -362.090992 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -94.365 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1130.270749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.270749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.026053 (E_RNA) where: Base-Base interactions energy: -756.205 where: short stacking energy: -324.386 Base-Backbone interact. energy: 0.181 local terms energy: -375.002053 where: bonds (distance) C4'-P energy: -69.253 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -98.961 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1020.701775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.701775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.268841 (E_RNA) where: Base-Base interactions energy: -716.643 where: short stacking energy: -290.662 Base-Backbone interact. energy: 1.303 local terms energy: -305.928755 where: bonds (distance) C4'-P energy: -70.829 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -69.100 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -971.902913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.902913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.633643 (E_RNA) where: Base-Base interactions energy: -660.190 where: short stacking energy: -267.587 Base-Backbone interact. energy: -1.009 local terms energy: -311.434146 where: bonds (distance) C4'-P energy: -67.313 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -62.976 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: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -965.071678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.071678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.538044 (E_RNA) where: Base-Base interactions energy: -676.884 where: short stacking energy: -279.327 Base-Backbone interact. energy: 0.374 local terms energy: -290.028066 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -74.512 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1391.713116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.713116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.816500 (E_RNA) where: Base-Base interactions energy: -961.502 where: short stacking energy: -417.885 Base-Backbone interact. energy: 1.597 local terms energy: -432.911899 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -82.237 flat angles C4'-P-C4' energy: -89.172 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1311.511444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.511444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.693663 (E_RNA) where: Base-Base interactions energy: -903.194 where: short stacking energy: -409.875 Base-Backbone interact. energy: 0.175 local terms energy: -408.675344 where: bonds (distance) C4'-P energy: -70.426 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -117.983 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1265.286284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.286284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.861602 (E_RNA) where: Base-Base interactions energy: -876.264 where: short stacking energy: -379.448 Base-Backbone interact. energy: 0.860 local terms energy: -390.457390 where: bonds (distance) C4'-P energy: -74.350 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -107.031 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1247.619770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.619770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.787470 (E_RNA) where: Base-Base interactions energy: -856.106 where: short stacking energy: -377.920 Base-Backbone interact. energy: -0.792 local terms energy: -390.890099 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -80.639 flat angles C4'-P-C4' energy: -83.271 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -114.929 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1169.846350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.846350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.023825 (E_RNA) where: Base-Base interactions energy: -805.517 where: short stacking energy: -349.134 Base-Backbone interact. energy: 1.818 local terms energy: -367.325093 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -88.556 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -100.857 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1168.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.158873 (E_RNA) where: Base-Base interactions energy: -798.885 where: short stacking energy: -343.097 Base-Backbone interact. energy: 0.187 local terms energy: -370.460642 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -92.853 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: 286 Temperature: 1.200000 Total energy: -1133.290352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.644708 (E_RNA) where: Base-Base interactions energy: -801.405 where: short stacking energy: -334.270 Base-Backbone interact. energy: 2.368 local terms energy: -334.606816 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -88.372 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1021.466225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.466225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.493013 (E_RNA) where: Base-Base interactions energy: -696.917 where: short stacking energy: -297.141 Base-Backbone interact. energy: -1.675 local terms energy: -323.901255 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -80.357 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: 286 Temperature: 1.300000 Total energy: -968.262198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.262198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.303345 (E_RNA) where: Base-Base interactions energy: -670.955 where: short stacking energy: -283.536 Base-Backbone interact. energy: -1.910 local terms energy: -296.438279 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -62.625 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -946.778536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.778536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.232526 (E_RNA) where: Base-Base interactions energy: -664.651 where: short stacking energy: -278.269 Base-Backbone interact. energy: 0.012 local terms energy: -283.593739 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -67.045 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1397.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.938654 (E_RNA) where: Base-Base interactions energy: -977.293 where: short stacking energy: -445.063 Base-Backbone interact. energy: -1.119 local terms energy: -419.526940 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -89.103 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -132.602 Dist. restrs. and SS energy: 0.243 (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: 287 Temperature: 0.950000 Total energy: -1285.417988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.417988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.802837 (E_RNA) where: Base-Base interactions energy: -861.164 where: short stacking energy: -385.510 Base-Backbone interact. energy: -0.273 local terms energy: -424.365975 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -86.719 flat angles C4'-P-C4' energy: -86.840 flat angles P-C4'-P energy: -72.306 tors. eta vs tors. theta energy: -112.532 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1273.382840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.049774 (E_RNA) where: Base-Base interactions energy: -885.631 where: short stacking energy: -399.274 Base-Backbone interact. energy: -0.542 local terms energy: -387.877373 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -119.331 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1244.320090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.320090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.878710 (E_RNA) where: Base-Base interactions energy: -852.652 where: short stacking energy: -388.747 Base-Backbone interact. energy: -0.694 local terms energy: -391.532775 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -82.890 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -112.538 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1219.435737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.435737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.565486 (E_RNA) where: Base-Base interactions energy: -832.569 where: short stacking energy: -373.583 Base-Backbone interact. energy: -1.099 local terms energy: -385.897521 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -107.287 Dist. restrs. and SS energy: 0.130 (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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1162.057609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.057609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.562698 (E_RNA) where: Base-Base interactions energy: -805.629 where: short stacking energy: -342.396 Base-Backbone interact. energy: -0.375 local terms energy: -356.558680 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -101.217 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1156.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.991686 (E_RNA) where: Base-Base interactions energy: -796.188 where: short stacking energy: -342.023 Base-Backbone interact. energy: -1.318 local terms energy: -359.485692 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -92.591 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1022.369978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.369978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.511406 (E_RNA) where: Base-Base interactions energy: -703.407 where: short stacking energy: -298.890 Base-Backbone interact. energy: -2.203 local terms energy: -317.900945 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -65.686 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -980.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.076260 (E_RNA) where: Base-Base interactions energy: -655.564 where: short stacking energy: -274.775 Base-Backbone interact. energy: -1.367 local terms energy: -325.144795 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -73.261 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -947.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.522853 (E_RNA) where: Base-Base interactions energy: -674.645 where: short stacking energy: -288.501 Base-Backbone interact. energy: -1.735 local terms energy: -272.142657 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -61.924 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1403.354398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.354398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.759553 (E_RNA) where: Base-Base interactions energy: -949.064 where: short stacking energy: -435.466 Base-Backbone interact. energy: -0.560 local terms energy: -454.135016 where: bonds (distance) C4'-P energy: -87.249 bonds (distance) P-C4' energy: -75.686 flat angles C4'-P-C4' energy: -94.144 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -138.676 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1312.058547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.058547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.550661 (E_RNA) where: Base-Base interactions energy: -908.456 where: short stacking energy: -402.689 Base-Backbone interact. energy: -1.162 local terms energy: -403.933068 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -87.161 flat angles C4'-P-C4' energy: -86.056 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -113.794 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1274.946042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.946042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.251125 (E_RNA) where: Base-Base interactions energy: -863.060 where: short stacking energy: -398.685 Base-Backbone interact. energy: -0.836 local terms energy: -411.355066 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -85.425 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -122.311 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1215.616192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.616192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.251828 (E_RNA) where: Base-Base interactions energy: -839.460 where: short stacking energy: -376.755 Base-Backbone interact. energy: 4.350 local terms energy: -381.142034 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -110.171 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1216.888475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.888475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.595610 (E_RNA) where: Base-Base interactions energy: -848.610 where: short stacking energy: -372.514 Base-Backbone interact. energy: -1.548 local terms energy: -367.437947 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -107.042 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1146.331370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.331370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.727878 (E_RNA) where: Base-Base interactions energy: -790.017 where: short stacking energy: -334.060 Base-Backbone interact. energy: 4.499 local terms energy: -361.210209 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -103.321 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1150.663366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.385130 (E_RNA) where: Base-Base interactions energy: -771.385 where: short stacking energy: -330.806 Base-Backbone interact. energy: -2.958 local terms energy: -377.042473 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -96.251 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1009.048397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.048397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.904229 (E_RNA) where: Base-Base interactions energy: -690.832 where: short stacking energy: -300.344 Base-Backbone interact. energy: -1.055 local terms energy: -318.017105 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -75.118 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -970.188959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.188959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.243379 (E_RNA) where: Base-Base interactions energy: -670.127 where: short stacking energy: -277.651 Base-Backbone interact. energy: -2.142 local terms energy: -301.974422 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -947.024284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.024284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.565968 (E_RNA) where: Base-Base interactions energy: -659.739 where: short stacking energy: -264.512 Base-Backbone interact. energy: -1.556 local terms energy: -287.271155 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -61.866 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1402.536027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.536027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.880512 (E_RNA) where: Base-Base interactions energy: -957.570 where: short stacking energy: -440.248 Base-Backbone interact. energy: -1.413 local terms energy: -443.897447 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -88.538 flat angles P-C4'-P energy: -67.908 tors. eta vs tors. theta energy: -134.596 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1287.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.828437 (E_RNA) where: Base-Base interactions energy: -885.537 where: short stacking energy: -407.783 Base-Backbone interact. energy: -0.569 local terms energy: -401.721806 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -112.933 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1266.205181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.205181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.673034 (E_RNA) where: Base-Base interactions energy: -883.543 where: short stacking energy: -378.556 Base-Backbone interact. energy: -0.461 local terms energy: -383.668725 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -107.328 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1243.408199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.408199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.727231 (E_RNA) where: Base-Base interactions energy: -873.132 where: short stacking energy: -359.094 Base-Backbone interact. energy: 0.941 local terms energy: -371.536471 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -103.235 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1194.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.531900 (E_RNA) where: Base-Base interactions energy: -813.300 where: short stacking energy: -355.401 Base-Backbone interact. energy: 1.263 local terms energy: -382.494606 where: bonds (distance) C4'-P energy: -82.885 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -97.257 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1139.131286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.131286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.024533 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -343.534 Base-Backbone interact. energy: -0.473 local terms energy: -340.584061 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -92.255 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1147.064644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.064644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.421376 (E_RNA) where: Base-Base interactions energy: -795.378 where: short stacking energy: -339.612 Base-Backbone interact. energy: 2.247 local terms energy: -354.290842 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -76.641 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -92.946 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1059.809471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.809471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.814813 (E_RNA) where: Base-Base interactions energy: -711.374 where: short stacking energy: -304.722 Base-Backbone interact. energy: -1.752 local terms energy: -349.688798 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -98.720 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -988.738938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.738938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.672917 (E_RNA) where: Base-Base interactions energy: -650.751 where: short stacking energy: -269.244 Base-Backbone interact. energy: -0.786 local terms energy: -338.135692 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -73.996 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -70.255 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -960.759721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.759721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.754581 (E_RNA) where: Base-Base interactions energy: -655.108 where: short stacking energy: -262.274 Base-Backbone interact. energy: -0.690 local terms energy: -305.955705 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -68.656 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1407.972772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.972772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.734240 (E_RNA) where: Base-Base interactions energy: -976.954 where: short stacking energy: -445.207 Base-Backbone interact. energy: -1.766 local terms energy: -430.014686 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -79.709 flat angles C4'-P-C4' energy: -84.238 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -133.651 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1302.113551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.113551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.604762 (E_RNA) where: Base-Base interactions energy: -884.693 where: short stacking energy: -386.778 Base-Backbone interact. energy: -0.585 local terms energy: -417.326800 where: bonds (distance) C4'-P energy: -78.938 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -55.900 tors. eta vs tors. theta energy: -118.080 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1281.032806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.032806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.191688 (E_RNA) where: Base-Base interactions energy: -865.738 where: short stacking energy: -409.288 Base-Backbone interact. energy: -0.645 local terms energy: -414.808762 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -91.499 flat angles P-C4'-P energy: -63.395 tors. eta vs tors. theta energy: -115.042 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1210.753229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.753229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.346523 (E_RNA) where: Base-Base interactions energy: -844.534 where: short stacking energy: -365.476 Base-Backbone interact. energy: 0.379 local terms energy: -367.191313 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -103.422 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1198.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.377909 (E_RNA) where: Base-Base interactions energy: -845.581 where: short stacking energy: -375.145 Base-Backbone interact. energy: -0.701 local terms energy: -353.095183 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -55.416 tors. eta vs tors. theta energy: -104.141 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1164.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.712819 (E_RNA) where: Base-Base interactions energy: -802.454 where: short stacking energy: -335.992 Base-Backbone interact. energy: -0.772 local terms energy: -362.486286 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -92.233 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1102.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.063062 (E_RNA) where: Base-Base interactions energy: -773.269 where: short stacking energy: -326.284 Base-Backbone interact. energy: 1.489 local terms energy: -331.282729 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -86.843 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1013.538077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.022250 (E_RNA) where: Base-Base interactions energy: -697.177 where: short stacking energy: -291.058 Base-Backbone interact. energy: -0.840 local terms energy: -316.005087 where: bonds (distance) C4'-P energy: -69.849 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -63.583 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -960.159849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.159849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.056690 (E_RNA) where: Base-Base interactions energy: -672.257 where: short stacking energy: -283.132 Base-Backbone interact. energy: -0.614 local terms energy: -288.185996 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -64.547 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -945.768912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.768912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.440554 (E_RNA) where: Base-Base interactions energy: -646.940 where: short stacking energy: -263.672 Base-Backbone interact. energy: -1.750 local terms energy: -298.750357 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -64.845 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1387.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.332096 (E_RNA) where: Base-Base interactions energy: -942.785 where: short stacking energy: -429.406 Base-Backbone interact. energy: -1.019 local terms energy: -444.528464 where: bonds (distance) C4'-P energy: -88.855 bonds (distance) P-C4' energy: -81.241 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -127.668 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1290.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.032799 (E_RNA) where: Base-Base interactions energy: -883.848 where: short stacking energy: -393.785 Base-Backbone interact. energy: 0.926 local terms energy: -408.110583 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -66.014 tors. eta vs tors. theta energy: -113.209 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1273.105754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.105754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.539645 (E_RNA) where: Base-Base interactions energy: -879.490 where: short stacking energy: -390.667 Base-Backbone interact. energy: -1.425 local terms energy: -392.625222 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -115.618 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1244.973636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.973636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.358791 (E_RNA) where: Base-Base interactions energy: -861.612 where: short stacking energy: -376.408 Base-Backbone interact. energy: 1.660 local terms energy: -385.406608 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -80.849 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -107.937 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1183.229302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.229302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.438727 (E_RNA) where: Base-Base interactions energy: -833.456 where: short stacking energy: -345.493 Base-Backbone interact. energy: -0.740 local terms energy: -349.241859 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1146.946960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.946960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.872265 (E_RNA) where: Base-Base interactions energy: -798.191 where: short stacking energy: -340.072 Base-Backbone interact. energy: -1.076 local terms energy: -348.606086 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -87.401 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1119.244083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.244083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.876767 (E_RNA) where: Base-Base interactions energy: -783.460 where: short stacking energy: -325.086 Base-Backbone interact. energy: 0.398 local terms energy: -336.814904 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -90.785 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1053.058347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.058347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.186163 (E_RNA) where: Base-Base interactions energy: -725.261 where: short stacking energy: -298.670 Base-Backbone interact. energy: -0.984 local terms energy: -326.941291 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -51.013 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: 0.128 (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: 291 Temperature: 1.300000 Total energy: -968.374765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.374765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.170009 (E_RNA) where: Base-Base interactions energy: -645.308 where: short stacking energy: -282.975 Base-Backbone interact. energy: -0.543 local terms energy: -323.319487 where: bonds (distance) C4'-P energy: -69.091 bonds (distance) P-C4' energy: -72.287 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -66.809 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -955.783201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.783201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.124693 (E_RNA) where: Base-Base interactions energy: -661.709 where: short stacking energy: -267.349 Base-Backbone interact. energy: -1.550 local terms energy: -292.865968 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -70.126 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1375.654736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.654736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.094954 (E_RNA) where: Base-Base interactions energy: -961.976 where: short stacking energy: -427.146 Base-Backbone interact. energy: -1.274 local terms energy: -412.845329 where: bonds (distance) C4'-P energy: -71.333 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -92.130 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -123.853 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1329.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.908951 (E_RNA) where: Base-Base interactions energy: -907.620 where: short stacking energy: -407.468 Base-Backbone interact. energy: 0.104 local terms energy: -422.393023 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -92.195 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -126.879 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1247.479051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.479051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.720167 (E_RNA) where: Base-Base interactions energy: -847.056 where: short stacking energy: -388.589 Base-Backbone interact. energy: -1.594 local terms energy: -399.070446 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -115.046 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1242.882081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.882081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.145415 (E_RNA) where: Base-Base interactions energy: -861.299 where: short stacking energy: -390.527 Base-Backbone interact. energy: -0.865 local terms energy: -380.981109 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -109.772 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1194.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.460225 (E_RNA) where: Base-Base interactions energy: -825.440 where: short stacking energy: -350.369 Base-Backbone interact. energy: 0.247 local terms energy: -369.267842 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -108.928 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1131.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.900286 (E_RNA) where: Base-Base interactions energy: -779.997 where: short stacking energy: -345.475 Base-Backbone interact. energy: -1.568 local terms energy: -350.334929 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -93.832 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1115.443704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.443704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.138403 (E_RNA) where: Base-Base interactions energy: -758.677 where: short stacking energy: -320.467 Base-Backbone interact. energy: -1.204 local terms energy: -356.257481 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -94.046 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1021.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.204067 (E_RNA) where: Base-Base interactions energy: -690.945 where: short stacking energy: -280.057 Base-Backbone interact. energy: 2.959 local terms energy: -334.218377 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -80.677 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1036.645816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.645816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.447738 (E_RNA) where: Base-Base interactions energy: -723.789 where: short stacking energy: -307.373 Base-Backbone interact. energy: -0.635 local terms energy: -313.024284 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -78.238 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -920.052641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.052641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.563591 (E_RNA) where: Base-Base interactions energy: -617.980 where: short stacking energy: -248.415 Base-Backbone interact. energy: -2.445 local terms energy: -300.138363 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -56.215 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1383.077698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.077698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.452985 (E_RNA) where: Base-Base interactions energy: -954.708 where: short stacking energy: -423.373 Base-Backbone interact. energy: -1.903 local terms energy: -426.841902 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -67.674 tors. eta vs tors. theta energy: -127.032 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1305.588026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.588026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.910445 (E_RNA) where: Base-Base interactions energy: -909.159 where: short stacking energy: -409.840 Base-Backbone interact. energy: -0.049 local terms energy: -396.702723 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -88.354 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -118.613 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1289.423221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.423221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.511347 (E_RNA) where: Base-Base interactions energy: -892.751 where: short stacking energy: -399.425 Base-Backbone interact. energy: -0.169 local terms energy: -397.591749 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -119.404 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1215.416440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.416440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.774184 (E_RNA) where: Base-Base interactions energy: -839.876 where: short stacking energy: -361.296 Base-Backbone interact. energy: -0.477 local terms energy: -375.421710 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -103.341 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1194.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.366982 (E_RNA) where: Base-Base interactions energy: -821.946 where: short stacking energy: -353.652 Base-Backbone interact. energy: -1.610 local terms energy: -371.811588 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -97.739 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1126.342940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.342940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.616564 (E_RNA) where: Base-Base interactions energy: -777.736 where: short stacking energy: -352.282 Base-Backbone interact. energy: -0.916 local terms energy: -347.964451 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -97.497 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1114.001046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.001046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.366373 (E_RNA) where: Base-Base interactions energy: -778.534 where: short stacking energy: -329.897 Base-Backbone interact. energy: 0.756 local terms energy: -336.588315 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -85.236 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1001.293773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.293773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.680942 (E_RNA) where: Base-Base interactions energy: -687.865 where: short stacking energy: -285.288 Base-Backbone interact. energy: -0.942 local terms energy: -312.874200 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -70.869 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -937.680228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.680228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.539062 (E_RNA) where: Base-Base interactions energy: -649.227 where: short stacking energy: -267.816 Base-Backbone interact. energy: -0.571 local terms energy: -288.741221 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -55.208 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -937.786949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.786949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.040005 (E_RNA) where: Base-Base interactions energy: -630.754 where: short stacking energy: -260.173 Base-Backbone interact. energy: 2.763 local terms energy: -311.048631 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -76.297 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -60.006 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1367.523073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.523073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.950207 (E_RNA) where: Base-Base interactions energy: -949.492 where: short stacking energy: -442.661 Base-Backbone interact. energy: -4.036 local terms energy: -414.422469 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -89.677 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -128.573 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: 294 Temperature: 0.950000 Total energy: -1294.513672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.513672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.931661 (E_RNA) where: Base-Base interactions energy: -886.080 where: short stacking energy: -395.551 Base-Backbone interact. energy: -0.708 local terms energy: -408.143332 where: bonds (distance) C4'-P energy: -74.947 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -88.853 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -113.550 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1279.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.466200 (E_RNA) where: Base-Base interactions energy: -889.367 where: short stacking energy: -383.841 Base-Backbone interact. energy: -0.636 local terms energy: -390.463276 where: bonds (distance) C4'-P energy: -73.984 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -72.808 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -106.617 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1240.498062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.498062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.888829 (E_RNA) where: Base-Base interactions energy: -840.498 where: short stacking energy: -371.381 Base-Backbone interact. energy: -0.555 local terms energy: -399.836097 where: bonds (distance) C4'-P energy: -74.689 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -114.626 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1213.360852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.360852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.815172 (E_RNA) where: Base-Base interactions energy: -833.623 where: short stacking energy: -363.272 Base-Backbone interact. energy: 0.003 local terms energy: -380.195131 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -80.785 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -111.599 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1153.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.020144 (E_RNA) where: Base-Base interactions energy: -798.120 where: short stacking energy: -338.131 Base-Backbone interact. energy: -1.253 local terms energy: -354.646692 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -71.062 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -53.218 tors. eta vs tors. theta energy: -93.736 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1106.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.136083 (E_RNA) where: Base-Base interactions energy: -775.681 where: short stacking energy: -337.670 Base-Backbone interact. energy: 0.346 local terms energy: -331.801221 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -82.247 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -87.652 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1013.940266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.940266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.255341 (E_RNA) where: Base-Base interactions energy: -687.259 where: short stacking energy: -294.560 Base-Backbone interact. energy: -0.581 local terms energy: -329.415007 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -944.943536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.943536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.679948 (E_RNA) where: Base-Base interactions energy: -643.027 where: short stacking energy: -269.599 Base-Backbone interact. energy: -1.151 local terms energy: -302.501290 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -941.604112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.611784 (E_RNA) where: Base-Base interactions energy: -652.406 where: short stacking energy: -277.298 Base-Backbone interact. energy: 2.925 local terms energy: -293.130598 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -76.974 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1376.960351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.957888 (E_RNA) where: Base-Base interactions energy: -952.794 where: short stacking energy: -426.705 Base-Backbone interact. energy: -3.161 local terms energy: -422.002569 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -78.459 flat angles C4'-P-C4' energy: -80.958 flat angles P-C4'-P energy: -65.854 tors. eta vs tors. theta energy: -129.837 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1344.318943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.318943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.668927 (E_RNA) where: Base-Base interactions energy: -935.088 where: short stacking energy: -431.341 Base-Backbone interact. energy: -0.358 local terms energy: -409.222847 where: bonds (distance) C4'-P energy: -78.467 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -59.480 tors. eta vs tors. theta energy: -126.173 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1264.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.669255 (E_RNA) where: Base-Base interactions energy: -860.771 where: short stacking energy: -385.343 Base-Backbone interact. energy: -1.496 local terms energy: -403.401986 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -68.359 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -107.813 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1237.367767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.367767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.631025 (E_RNA) where: Base-Base interactions energy: -854.885 where: short stacking energy: -375.325 Base-Backbone interact. energy: 0.055 local terms energy: -382.800823 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -95.551 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1189.599500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.599500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.035694 (E_RNA) where: Base-Base interactions energy: -806.056 where: short stacking energy: -345.349 Base-Backbone interact. energy: -1.004 local terms energy: -382.976073 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -53.541 tors. eta vs tors. theta energy: -102.028 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1129.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.263030 (E_RNA) where: Base-Base interactions energy: -762.880 where: short stacking energy: -330.012 Base-Backbone interact. energy: -0.238 local terms energy: -367.145832 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -79.774 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -104.315 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1095.587064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.587064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.909805 (E_RNA) where: Base-Base interactions energy: -763.670 where: short stacking energy: -318.719 Base-Backbone interact. energy: -1.360 local terms energy: -330.879566 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -80.003 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1003.159776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.246673 (E_RNA) where: Base-Base interactions energy: -686.467 where: short stacking energy: -297.909 Base-Backbone interact. energy: 1.241 local terms energy: -319.020853 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -74.427 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -983.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.657092 (E_RNA) where: Base-Base interactions energy: -687.235 where: short stacking energy: -265.526 Base-Backbone interact. energy: -1.674 local terms energy: -294.747607 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -65.803 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -931.412577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.412577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.581374 (E_RNA) where: Base-Base interactions energy: -658.302 where: short stacking energy: -272.278 Base-Backbone interact. energy: 0.258 local terms energy: -274.537120 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -60.699 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1388.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.120069 (E_RNA) where: Base-Base interactions energy: -943.099 where: short stacking energy: -430.128 Base-Backbone interact. energy: -1.653 local terms energy: -444.367938 where: bonds (distance) C4'-P energy: -84.642 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -94.838 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -127.808 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1355.945672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.945672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.816371 (E_RNA) where: Base-Base interactions energy: -933.869 where: short stacking energy: -413.500 Base-Backbone interact. energy: -2.604 local terms energy: -420.343308 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -82.442 flat angles P-C4'-P energy: -60.638 tors. eta vs tors. theta energy: -127.586 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1275.810826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.810826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.370085 (E_RNA) where: Base-Base interactions energy: -889.397 where: short stacking energy: -396.762 Base-Backbone interact. energy: -1.757 local terms energy: -385.216380 where: bonds (distance) C4'-P energy: -71.858 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -115.140 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1219.159665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.159665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.612928 (E_RNA) where: Base-Base interactions energy: -846.423 where: short stacking energy: -356.134 Base-Backbone interact. energy: 2.152 local terms energy: -375.341294 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -98.252 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1194.547437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.547437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.101116 (E_RNA) where: Base-Base interactions energy: -811.998 where: short stacking energy: -346.656 Base-Backbone interact. energy: -2.021 local terms energy: -381.082069 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -103.416 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: 296 Temperature: 1.150000 Total energy: -1158.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.383698 (E_RNA) where: Base-Base interactions energy: -800.939 where: short stacking energy: -338.307 Base-Backbone interact. energy: -1.007 local terms energy: -356.437903 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -80.951 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -87.039 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1033.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.127459 (E_RNA) where: Base-Base interactions energy: -692.919 where: short stacking energy: -309.686 Base-Backbone interact. energy: -0.893 local terms energy: -340.314953 where: bonds (distance) C4'-P energy: -64.266 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -84.462 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1058.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.276491 (E_RNA) where: Base-Base interactions energy: -742.933 where: short stacking energy: -307.628 Base-Backbone interact. energy: -1.154 local terms energy: -315.189935 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -81.981 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1004.539643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.539643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.169512 (E_RNA) where: Base-Base interactions energy: -695.986 where: short stacking energy: -278.469 Base-Backbone interact. energy: -0.447 local terms energy: -308.736609 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -73.327 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -936.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.701371 (E_RNA) where: Base-Base interactions energy: -658.998 where: short stacking energy: -276.620 Base-Backbone interact. energy: 0.204 local terms energy: -278.907022 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -67.334 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1400.613597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.613597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.952091 (E_RNA) where: Base-Base interactions energy: -955.484 where: short stacking energy: -429.575 Base-Backbone interact. energy: -0.537 local terms energy: -444.930993 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -82.693 flat angles P-C4'-P energy: -65.245 tors. eta vs tors. theta energy: -128.715 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1346.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.467790 (E_RNA) where: Base-Base interactions energy: -936.312 where: short stacking energy: -410.680 Base-Backbone interact. energy: -0.327 local terms energy: -409.828637 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -119.897 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1256.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.632947 (E_RNA) where: Base-Base interactions energy: -877.406 where: short stacking energy: -406.688 Base-Backbone interact. energy: -0.952 local terms energy: -378.274645 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -86.097 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -111.177 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1235.913022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.913022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.273719 (E_RNA) where: Base-Base interactions energy: -861.257 where: short stacking energy: -362.403 Base-Backbone interact. energy: -2.087 local terms energy: -372.929629 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -104.641 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1222.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.532342 (E_RNA) where: Base-Base interactions energy: -866.732 where: short stacking energy: -378.340 Base-Backbone interact. energy: -1.114 local terms energy: -355.686248 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -112.672 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1167.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.235754 (E_RNA) where: Base-Base interactions energy: -797.932 where: short stacking energy: -337.675 Base-Backbone interact. energy: -0.551 local terms energy: -369.752500 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -96.483 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1093.161678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.161678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.970920 (E_RNA) where: Base-Base interactions energy: -725.799 where: short stacking energy: -330.203 Base-Backbone interact. energy: -0.800 local terms energy: -367.371314 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -89.646 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -87.598 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1035.788804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.788804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.278074 (E_RNA) where: Base-Base interactions energy: -707.809 where: short stacking energy: -301.999 Base-Backbone interact. energy: -1.208 local terms energy: -327.261029 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -71.027 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -73.105 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1052.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.864911 (E_RNA) where: Base-Base interactions energy: -743.309 where: short stacking energy: -296.537 Base-Backbone interact. energy: -1.022 local terms energy: -308.533654 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -78.202 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: 297 Temperature: 1.350000 Total energy: -931.846966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.846966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.760662 (E_RNA) where: Base-Base interactions energy: -650.125 where: short stacking energy: -288.710 Base-Backbone interact. energy: 0.054 local terms energy: -282.690370 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -68.052 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1366.147902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.147902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.425101 (E_RNA) where: Base-Base interactions energy: -941.183 where: short stacking energy: -428.251 Base-Backbone interact. energy: -0.907 local terms energy: -424.334640 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -85.434 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -125.029 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1339.578992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.578992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.675620 (E_RNA) where: Base-Base interactions energy: -924.980 where: short stacking energy: -410.468 Base-Backbone interact. energy: -1.003 local terms energy: -413.692729 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -77.029 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -133.764 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1261.765657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.765657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.648842 (E_RNA) where: Base-Base interactions energy: -857.469 where: short stacking energy: -403.962 Base-Backbone interact. energy: -1.142 local terms energy: -404.038535 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -69.330 tors. eta vs tors. theta energy: -121.899 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1272.456714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.456714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.688804 (E_RNA) where: Base-Base interactions energy: -861.019 where: short stacking energy: -376.966 Base-Backbone interact. energy: 0.499 local terms energy: -412.168626 where: bonds (distance) C4'-P energy: -81.803 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -115.868 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1196.198082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.198082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.433374 (E_RNA) where: Base-Base interactions energy: -831.816 where: short stacking energy: -356.861 Base-Backbone interact. energy: -1.280 local terms energy: -363.337429 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1191.315311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.315311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.773275 (E_RNA) where: Base-Base interactions energy: -817.060 where: short stacking energy: -357.448 Base-Backbone interact. energy: -0.626 local terms energy: -374.087998 where: bonds (distance) C4'-P energy: -70.999 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -83.609 flat angles P-C4'-P energy: -59.694 tors. eta vs tors. theta energy: -97.945 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1053.587493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.587493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.600872 (E_RNA) where: Base-Base interactions energy: -730.139 where: short stacking energy: -322.148 Base-Backbone interact. energy: -1.627 local terms energy: -322.835369 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -73.691 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1025.257529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.257529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.236826 (E_RNA) where: Base-Base interactions energy: -712.069 where: short stacking energy: -312.707 Base-Backbone interact. energy: -0.536 local terms energy: -313.631364 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -82.132 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1056.785540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.785540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.311912 (E_RNA) where: Base-Base interactions energy: -734.217 where: short stacking energy: -309.387 Base-Backbone interact. energy: -1.679 local terms energy: -321.416502 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -83.945 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -928.427201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.787227 (E_RNA) where: Base-Base interactions energy: -627.829 where: short stacking energy: -241.018 Base-Backbone interact. energy: 1.089 local terms energy: -303.047561 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -63.251 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1372.749828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.749828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.242016 (E_RNA) where: Base-Base interactions energy: -943.221 where: short stacking energy: -405.666 Base-Backbone interact. energy: 0.346 local terms energy: -430.367488 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -77.606 flat angles C4'-P-C4' energy: -97.916 flat angles P-C4'-P energy: -61.324 tors. eta vs tors. theta energy: -121.446 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: 299 Temperature: 0.950000 Total energy: -1338.383160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.383160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.648840 (E_RNA) where: Base-Base interactions energy: -915.110 where: short stacking energy: -400.814 Base-Backbone interact. energy: -2.022 local terms energy: -421.516832 where: bonds (distance) C4'-P energy: -78.682 bonds (distance) P-C4' energy: -79.649 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -118.288 Dist. restrs. and SS energy: 0.266 (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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1279.643101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.643101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.270178 (E_RNA) where: Base-Base interactions energy: -866.180 where: short stacking energy: -404.337 Base-Backbone interact. energy: 1.215 local terms energy: -415.305817 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -77.259 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -114.388 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1260.105981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.105981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.899306 (E_RNA) where: Base-Base interactions energy: -865.889 where: short stacking energy: -379.915 Base-Backbone interact. energy: -1.346 local terms energy: -393.663633 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -85.536 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -104.950 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1216.915909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.915909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.458070 (E_RNA) where: Base-Base interactions energy: -851.261 where: short stacking energy: -367.801 Base-Backbone interact. energy: -2.483 local terms energy: -363.714889 where: bonds (distance) C4'-P energy: -65.484 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -100.411 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1173.226708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.226708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.194902 (E_RNA) where: Base-Base interactions energy: -792.874 where: short stacking energy: -337.691 Base-Backbone interact. energy: -0.802 local terms energy: -380.518794 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -80.450 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -98.585 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1058.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.039602 (E_RNA) where: Base-Base interactions energy: -725.151 where: short stacking energy: -308.715 Base-Backbone interact. energy: -1.425 local terms energy: -332.463441 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -86.740 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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -996.742566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.742566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.963243 (E_RNA) where: Base-Base interactions energy: -700.130 where: short stacking energy: -284.643 Base-Backbone interact. energy: -0.404 local terms energy: -296.429078 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -65.311 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -979.444290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.444290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.908296 (E_RNA) where: Base-Base interactions energy: -671.469 where: short stacking energy: -269.147 Base-Backbone interact. energy: -1.653 local terms energy: -307.786502 where: bonds (distance) C4'-P energy: -66.368 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -72.503 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -931.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.606286 (E_RNA) where: Base-Base interactions energy: -641.868 where: short stacking energy: -260.424 Base-Backbone interact. energy: -1.339 local terms energy: -289.398729 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -57.985 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1369.662093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.662093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.309510 (E_RNA) where: Base-Base interactions energy: -946.710 where: short stacking energy: -417.645 Base-Backbone interact. energy: -1.338 local terms energy: -422.261255 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -85.206 flat angles P-C4'-P energy: -64.840 tors. eta vs tors. theta energy: -121.217 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1344.603915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.603915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.201150 (E_RNA) where: Base-Base interactions energy: -933.283 where: short stacking energy: -402.102 Base-Backbone interact. energy: -0.444 local terms energy: -411.473917 where: bonds (distance) C4'-P energy: -76.377 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -96.625 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -120.726 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1284.810149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.983286 (E_RNA) where: Base-Base interactions energy: -878.312 where: short stacking energy: -400.454 Base-Backbone interact. energy: -0.300 local terms energy: -406.370869 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -72.553 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -120.383 Dist. restrs. and SS energy: 0.173 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1244.862237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.862237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.450041 (E_RNA) where: Base-Base interactions energy: -861.735 where: short stacking energy: -353.611 Base-Backbone interact. energy: -0.248 local terms energy: -383.467273 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -75.268 flat angles C4'-P-C4' energy: -77.560 flat angles P-C4'-P energy: -61.244 tors. eta vs tors. theta energy: -103.449 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1205.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.968111 (E_RNA) where: Base-Base interactions energy: -832.710 where: short stacking energy: -362.619 Base-Backbone interact. energy: -1.466 local terms energy: -371.791992 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -105.348 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1178.979002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.979002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.959913 (E_RNA) where: Base-Base interactions energy: -805.519 where: short stacking energy: -335.585 Base-Backbone interact. energy: -0.113 local terms energy: -374.328106 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -98.323 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1051.937139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.937139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.376519 (E_RNA) where: Base-Base interactions energy: -723.410 where: short stacking energy: -302.735 Base-Backbone interact. energy: -3.142 local terms energy: -325.824990 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -74.262 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -80.089 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1025.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.119838 (E_RNA) where: Base-Base interactions energy: -713.346 where: short stacking energy: -290.673 Base-Backbone interact. energy: 2.296 local terms energy: -315.070626 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -66.818 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -975.556123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.556123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.241121 (E_RNA) where: Base-Base interactions energy: -661.308 where: short stacking energy: -277.170 Base-Backbone interact. energy: -1.586 local terms energy: -313.346895 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -69.934 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -933.210581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.210581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.793247 (E_RNA) where: Base-Base interactions energy: -655.376 where: short stacking energy: -268.545 Base-Backbone interact. energy: -0.154 local terms energy: -278.263140 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -59.845 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1368.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.877894 (E_RNA) where: Base-Base interactions energy: -943.260 where: short stacking energy: -433.344 Base-Backbone interact. energy: -1.103 local terms energy: -424.514833 where: bonds (distance) C4'-P energy: -84.424 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -87.905 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -121.251 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1364.003776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.003776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.687463 (E_RNA) where: Base-Base interactions energy: -947.945 where: short stacking energy: -418.688 Base-Backbone interact. energy: 1.944 local terms energy: -418.686795 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -92.747 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -122.617 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: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1286.256198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.256198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.573938 (E_RNA) where: Base-Base interactions energy: -878.174 where: short stacking energy: -385.281 Base-Backbone interact. energy: -0.646 local terms energy: -408.754061 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -75.258 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -61.973 tors. eta vs tors. theta energy: -117.427 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1257.574819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.574819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.071015 (E_RNA) where: Base-Base interactions energy: -876.196 where: short stacking energy: -377.185 Base-Backbone interact. energy: -1.215 local terms energy: -380.660400 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -89.961 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -108.206 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1188.685015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.685015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.414094 (E_RNA) where: Base-Base interactions energy: -816.527 where: short stacking energy: -337.209 Base-Backbone interact. energy: 0.377 local terms energy: -373.264580 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -91.467 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1207.407242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.407242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.155216 (E_RNA) where: Base-Base interactions energy: -823.340 where: short stacking energy: -368.746 Base-Backbone interact. energy: -1.341 local terms energy: -383.474355 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -84.502 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -115.295 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1056.162081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.162081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.606189 (E_RNA) where: Base-Base interactions energy: -722.115 where: short stacking energy: -311.693 Base-Backbone interact. energy: -1.111 local terms energy: -333.379871 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -90.059 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1020.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.607537 (E_RNA) where: Base-Base interactions energy: -705.446 where: short stacking energy: -317.252 Base-Backbone interact. energy: 1.491 local terms energy: -317.651927 where: bonds (distance) C4'-P energy: -75.683 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -83.671 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -968.118920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.118920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.589534 (E_RNA) where: Base-Base interactions energy: -679.336 where: short stacking energy: -274.225 Base-Backbone interact. energy: -1.336 local terms energy: -287.917645 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -76.669 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -57.260 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -941.149950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.149950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.147412 (E_RNA) where: Base-Base interactions energy: -641.487 where: short stacking energy: -270.730 Base-Backbone interact. energy: -0.831 local terms energy: -299.828940 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -73.929 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1362.083160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.083160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.459429 (E_RNA) where: Base-Base interactions energy: -934.969 where: short stacking energy: -427.710 Base-Backbone interact. energy: -0.196 local terms energy: -427.294045 where: bonds (distance) C4'-P energy: -77.865 bonds (distance) P-C4' energy: -83.764 flat angles C4'-P-C4' energy: -97.934 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -118.560 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1342.816238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.816238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.389794 (E_RNA) where: Base-Base interactions energy: -934.060 where: short stacking energy: -397.483 Base-Backbone interact. energy: -2.137 local terms energy: -407.193102 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -116.033 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: 302 Temperature: 1.000000 Total energy: -1290.005282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.005282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.642920 (E_RNA) where: Base-Base interactions energy: -889.756 where: short stacking energy: -392.465 Base-Backbone interact. energy: -0.829 local terms energy: -400.057864 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -68.247 tors. eta vs tors. theta energy: -117.831 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1258.081742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.081742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.988014 (E_RNA) where: Base-Base interactions energy: -870.902 where: short stacking energy: -383.618 Base-Backbone interact. energy: -1.232 local terms energy: -386.854351 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -109.394 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1222.369599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.369599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.152984 (E_RNA) where: Base-Base interactions energy: -857.516 where: short stacking energy: -396.545 Base-Backbone interact. energy: 0.850 local terms energy: -366.486278 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -115.984 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1142.973592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.973592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.476503 (E_RNA) where: Base-Base interactions energy: -784.205 where: short stacking energy: -337.382 Base-Backbone interact. energy: -0.650 local terms energy: -358.621166 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -97.982 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1063.533687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.533687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.194817 (E_RNA) where: Base-Base interactions energy: -726.930 where: short stacking energy: -313.370 Base-Backbone interact. energy: -1.347 local terms energy: -336.918179 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1028.218500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.218500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.561573 (E_RNA) where: Base-Base interactions energy: -722.736 where: short stacking energy: -313.621 Base-Backbone interact. energy: -1.021 local terms energy: -304.804862 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -83.508 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -990.107108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.107108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.850498 (E_RNA) where: Base-Base interactions energy: -682.686 where: short stacking energy: -285.359 Base-Backbone interact. energy: -0.516 local terms energy: -307.647940 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -64.144 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -934.201240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.013234 (E_RNA) where: Base-Base interactions energy: -645.006 where: short stacking energy: -274.921 Base-Backbone interact. energy: -0.129 local terms energy: -289.878424 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -60.872 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1371.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.772446 (E_RNA) where: Base-Base interactions energy: -940.085 where: short stacking energy: -434.277 Base-Backbone interact. energy: -0.895 local terms energy: -430.791843 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -134.190 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1328.120425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.120425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.864918 (E_RNA) where: Base-Base interactions energy: -915.318 where: short stacking energy: -402.979 Base-Backbone interact. energy: -0.693 local terms energy: -412.853468 where: bonds (distance) C4'-P energy: -75.503 bonds (distance) P-C4' energy: -79.165 flat angles C4'-P-C4' energy: -84.875 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -118.517 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1290.845098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.433437 (E_RNA) where: Base-Base interactions energy: -901.774 where: short stacking energy: -390.560 Base-Backbone interact. energy: -1.931 local terms energy: -388.728153 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -78.563 flat angles P-C4'-P energy: -68.082 tors. eta vs tors. theta energy: -106.120 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1236.701318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.701318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.248839 (E_RNA) where: Base-Base interactions energy: -850.558 where: short stacking energy: -373.181 Base-Backbone interact. energy: 1.088 local terms energy: -387.778499 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -109.587 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1229.429094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.429094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.957478 (E_RNA) where: Base-Base interactions energy: -859.453 where: short stacking energy: -379.790 Base-Backbone interact. energy: -1.117 local terms energy: -369.386883 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -77.007 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -107.955 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1175.524826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.524826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.249010 (E_RNA) where: Base-Base interactions energy: -789.149 where: short stacking energy: -351.851 Base-Backbone interact. energy: -0.791 local terms energy: -386.308345 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -87.120 flat angles P-C4'-P energy: -62.211 tors. eta vs tors. theta energy: -101.403 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1085.024430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.024430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.960346 (E_RNA) where: Base-Base interactions energy: -744.087 where: short stacking energy: -317.233 Base-Backbone interact. energy: -1.352 local terms energy: -340.521514 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -90.560 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1010.352435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.352435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.838920 (E_RNA) where: Base-Base interactions energy: -701.977 where: short stacking energy: -296.110 Base-Backbone interact. energy: 1.742 local terms energy: -310.603508 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -73.720 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -986.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.929545 (E_RNA) where: Base-Base interactions energy: -673.940 where: short stacking energy: -277.025 Base-Backbone interact. energy: 1.437 local terms energy: -314.426943 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -65.601 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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -954.454900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.454900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.829695 (E_RNA) where: Base-Base interactions energy: -669.136 where: short stacking energy: -273.448 Base-Backbone interact. energy: -1.066 local terms energy: -284.627939 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -68.603 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1375.997568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.997568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.475050 (E_RNA) where: Base-Base interactions energy: -937.613 where: short stacking energy: -433.769 Base-Backbone interact. energy: -0.464 local terms energy: -438.397912 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -93.322 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -134.660 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1317.714919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.714919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.307509 (E_RNA) where: Base-Base interactions energy: -909.701 where: short stacking energy: -381.101 Base-Backbone interact. energy: -2.286 local terms energy: -406.321005 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -87.835 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -115.047 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1277.634323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.634323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.611345 (E_RNA) where: Base-Base interactions energy: -894.570 where: short stacking energy: -389.737 Base-Backbone interact. energy: -0.853 local terms energy: -383.187665 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -112.983 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1263.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.075416 (E_RNA) where: Base-Base interactions energy: -883.035 where: short stacking energy: -376.595 Base-Backbone interact. energy: 0.294 local terms energy: -381.334480 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -84.455 flat angles P-C4'-P energy: -49.726 tors. eta vs tors. theta energy: -110.400 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1215.682140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.682140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.071602 (E_RNA) where: Base-Base interactions energy: -846.298 where: short stacking energy: -349.300 Base-Backbone interact. energy: -0.517 local terms energy: -369.256594 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -109.053 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1154.955986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.955986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.249005 (E_RNA) where: Base-Base interactions energy: -813.910 where: short stacking energy: -344.607 Base-Backbone interact. energy: -3.008 local terms energy: -338.331168 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -98.550 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1064.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.285947 (E_RNA) where: Base-Base interactions energy: -738.598 where: short stacking energy: -316.750 Base-Backbone interact. energy: -1.530 local terms energy: -324.157357 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -67.611 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -92.353 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1004.498520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.498520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.076193 (E_RNA) where: Base-Base interactions energy: -694.632 where: short stacking energy: -310.348 Base-Backbone interact. energy: 0.675 local terms energy: -311.118589 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -71.252 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -958.627684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.627684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.288207 (E_RNA) where: Base-Base interactions energy: -665.157 where: short stacking energy: -275.546 Base-Backbone interact. energy: 2.761 local terms energy: -297.891789 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -71.580 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -956.465979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.465979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.738843 (E_RNA) where: Base-Base interactions energy: -669.072 where: short stacking energy: -268.326 Base-Backbone interact. energy: 4.550 local terms energy: -293.217333 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -65.158 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1364.071605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.071605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.959467 (E_RNA) where: Base-Base interactions energy: -951.902 where: short stacking energy: -428.947 Base-Backbone interact. energy: 0.279 local terms energy: -413.336835 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -79.078 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -62.089 tors. eta vs tors. theta energy: -122.399 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1294.148210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.148210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.806743 (E_RNA) where: Base-Base interactions energy: -901.863 where: short stacking energy: -395.509 Base-Backbone interact. energy: -1.169 local terms energy: -391.774864 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -73.059 flat angles C4'-P-C4' energy: -84.489 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -119.048 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1310.075137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.075137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.386913 (E_RNA) where: Base-Base interactions energy: -907.581 where: short stacking energy: -404.960 Base-Backbone interact. energy: -2.695 local terms energy: -400.110697 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -88.076 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -115.717 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1245.893748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.893748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.576870 (E_RNA) where: Base-Base interactions energy: -857.824 where: short stacking energy: -382.869 Base-Backbone interact. energy: 0.271 local terms energy: -389.024017 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -67.798 tors. eta vs tors. theta energy: -110.018 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1200.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.018074 (E_RNA) where: Base-Base interactions energy: -821.018 where: short stacking energy: -362.453 Base-Backbone interact. energy: -0.469 local terms energy: -379.530964 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -108.853 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1126.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.664118 (E_RNA) where: Base-Base interactions energy: -789.446 where: short stacking energy: -342.066 Base-Backbone interact. energy: -1.119 local terms energy: -337.098904 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -84.790 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1058.010414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.010414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.424445 (E_RNA) where: Base-Base interactions energy: -718.608 where: short stacking energy: -304.384 Base-Backbone interact. energy: -0.965 local terms energy: -338.851923 where: bonds (distance) C4'-P energy: -64.239 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -81.780 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -81.674 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1003.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.198100 (E_RNA) where: Base-Base interactions energy: -689.443 where: short stacking energy: -300.050 Base-Backbone interact. energy: -1.104 local terms energy: -313.651030 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -65.085 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -988.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.599562 (E_RNA) where: Base-Base interactions energy: -702.123 where: short stacking energy: -288.188 Base-Backbone interact. energy: -0.975 local terms energy: -285.501525 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -66.799 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -948.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.968233 (E_RNA) where: Base-Base interactions energy: -669.840 where: short stacking energy: -271.459 Base-Backbone interact. energy: -0.914 local terms energy: -278.214196 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -76.133 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1338.141978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.481247 (E_RNA) where: Base-Base interactions energy: -920.722 where: short stacking energy: -407.173 Base-Backbone interact. energy: -0.895 local terms energy: -416.864099 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -85.046 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -118.768 Dist. restrs. and SS energy: 0.339 (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: 306 Temperature: 0.950000 Total energy: -1323.258014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.258014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.806750 (E_RNA) where: Base-Base interactions energy: -906.757 where: short stacking energy: -413.787 Base-Backbone interact. energy: -0.701 local terms energy: -416.349315 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -77.267 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -120.129 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1304.802145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.802145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.916896 (E_RNA) where: Base-Base interactions energy: -878.751 where: short stacking energy: -372.217 Base-Backbone interact. energy: -2.142 local terms energy: -424.023991 where: bonds (distance) C4'-P energy: -81.731 bonds (distance) P-C4' energy: -83.120 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -112.128 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1225.323738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.323738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.973295 (E_RNA) where: Base-Base interactions energy: -832.827 where: short stacking energy: -380.907 Base-Backbone interact. energy: -1.499 local terms energy: -391.647145 where: bonds (distance) C4'-P energy: -75.612 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -51.367 tors. eta vs tors. theta energy: -104.781 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1206.524894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.524894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.071704 (E_RNA) where: Base-Base interactions energy: -833.961 where: short stacking energy: -367.880 Base-Backbone interact. energy: 0.310 local terms energy: -373.421132 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -81.392 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -102.161 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1114.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.507501 (E_RNA) where: Base-Base interactions energy: -770.302 where: short stacking energy: -320.344 Base-Backbone interact. energy: -2.080 local terms energy: -343.124972 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -81.766 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1038.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.206401 (E_RNA) where: Base-Base interactions energy: -708.651 where: short stacking energy: -302.239 Base-Backbone interact. energy: -0.552 local terms energy: -330.003605 where: bonds (distance) C4'-P energy: -77.105 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -71.850 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1044.260004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.260004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.668267 (E_RNA) where: Base-Base interactions energy: -726.516 where: short stacking energy: -307.963 Base-Backbone interact. energy: 0.747 local terms energy: -318.899574 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -86.112 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -999.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.862102 (E_RNA) where: Base-Base interactions energy: -692.762 where: short stacking energy: -284.007 Base-Backbone interact. energy: 0.247 local terms energy: -307.347413 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -76.712 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -940.002790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.002790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.964485 (E_RNA) where: Base-Base interactions energy: -665.419 where: short stacking energy: -275.109 Base-Backbone interact. energy: -0.052 local terms energy: -275.494121 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -60.959 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1353.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.538118 (E_RNA) where: Base-Base interactions energy: -930.956 where: short stacking energy: -405.283 Base-Backbone interact. energy: -1.163 local terms energy: -421.418836 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -116.431 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: 307 Temperature: 0.950000 Total energy: -1290.722092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.722092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.195933 (E_RNA) where: Base-Base interactions energy: -887.418 where: short stacking energy: -404.020 Base-Backbone interact. energy: -0.245 local terms energy: -403.532669 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -119.496 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1289.521841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.521841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.779776 (E_RNA) where: Base-Base interactions energy: -880.729 where: short stacking energy: -383.262 Base-Backbone interact. energy: 0.485 local terms energy: -409.535323 where: bonds (distance) C4'-P energy: -70.726 bonds (distance) P-C4' energy: -82.015 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -119.989 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1251.526731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.526731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.000857 (E_RNA) where: Base-Base interactions energy: -853.509 where: short stacking energy: -372.780 Base-Backbone interact. energy: -0.929 local terms energy: -397.562793 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -94.177 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -110.869 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1171.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.494408 (E_RNA) where: Base-Base interactions energy: -821.911 where: short stacking energy: -349.325 Base-Backbone interact. energy: 1.683 local terms energy: -352.265934 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -100.782 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1082.611991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.244937 (E_RNA) where: Base-Base interactions energy: -730.556 where: short stacking energy: -322.200 Base-Backbone interact. energy: -1.020 local terms energy: -351.669693 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -88.162 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1118.831393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.831393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.097760 (E_RNA) where: Base-Base interactions energy: -786.039 where: short stacking energy: -320.759 Base-Backbone interact. energy: -1.045 local terms energy: -332.014220 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -81.554 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1024.449465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.449465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.277017 (E_RNA) where: Base-Base interactions energy: -712.182 where: short stacking energy: -293.593 Base-Backbone interact. energy: -0.226 local terms energy: -312.869102 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -78.444 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1024.170458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.170458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.877057 (E_RNA) where: Base-Base interactions energy: -704.098 where: short stacking energy: -303.273 Base-Backbone interact. energy: 0.422 local terms energy: -321.201551 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -51.806 tors. eta vs tors. theta energy: -74.672 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -921.498157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.498157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.257141 (E_RNA) where: Base-Base interactions energy: -637.476 where: short stacking energy: -243.747 Base-Backbone interact. energy: -0.857 local terms energy: -283.923980 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -49.738 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1368.413725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.413725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.891878 (E_RNA) where: Base-Base interactions energy: -930.476 where: short stacking energy: -425.062 Base-Backbone interact. energy: -0.754 local terms energy: -437.662408 where: bonds (distance) C4'-P energy: -69.896 bonds (distance) P-C4' energy: -80.637 flat angles C4'-P-C4' energy: -88.788 flat angles P-C4'-P energy: -71.763 tors. eta vs tors. theta energy: -126.579 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1290.945787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.945787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.758896 (E_RNA) where: Base-Base interactions energy: -878.496 where: short stacking energy: -386.985 Base-Backbone interact. energy: 0.303 local terms energy: -413.565829 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -86.891 flat angles P-C4'-P energy: -61.707 tors. eta vs tors. theta energy: -121.378 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1292.804544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.804544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.164003 (E_RNA) where: Base-Base interactions energy: -892.534 where: short stacking energy: -406.415 Base-Backbone interact. energy: -0.111 local terms energy: -400.518768 where: bonds (distance) C4'-P energy: -81.115 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -80.639 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -122.114 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1257.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.786892 (E_RNA) where: Base-Base interactions energy: -869.585 where: short stacking energy: -378.805 Base-Backbone interact. energy: -1.375 local terms energy: -386.826789 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -85.411 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -115.107 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1194.386386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.386386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.027970 (E_RNA) where: Base-Base interactions energy: -812.624 where: short stacking energy: -356.198 Base-Backbone interact. energy: -0.852 local terms energy: -381.552024 where: bonds (distance) C4'-P energy: -74.375 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -102.429 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1071.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.411558 (E_RNA) where: Base-Base interactions energy: -734.079 where: short stacking energy: -310.832 Base-Backbone interact. energy: -2.389 local terms energy: -335.943331 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -83.687 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -87.304 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1111.297832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.297832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.991090 (E_RNA) where: Base-Base interactions energy: -783.013 where: short stacking energy: -325.395 Base-Backbone interact. energy: -0.984 local terms energy: -327.993784 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -79.722 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1023.758993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.758993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.171869 (E_RNA) where: Base-Base interactions energy: -688.399 where: short stacking energy: -282.672 Base-Backbone interact. energy: -1.194 local terms energy: -334.579347 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -70.000 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -972.727046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.727046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.984550 (E_RNA) where: Base-Base interactions energy: -687.094 where: short stacking energy: -297.567 Base-Backbone interact. energy: 9.268 local terms energy: -296.157688 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -65.439 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -933.096742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.096742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.904509 (E_RNA) where: Base-Base interactions energy: -659.285 where: short stacking energy: -263.181 Base-Backbone interact. energy: -1.097 local terms energy: -274.522732 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -63.026 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1370.668001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.668001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.981828 (E_RNA) where: Base-Base interactions energy: -936.788 where: short stacking energy: -433.310 Base-Backbone interact. energy: -1.349 local terms energy: -432.845253 where: bonds (distance) C4'-P energy: -80.607 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -67.629 tors. eta vs tors. theta energy: -126.918 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1307.983591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.983591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.446966 (E_RNA) where: Base-Base interactions energy: -878.930 where: short stacking energy: -392.624 Base-Backbone interact. energy: 0.614 local terms energy: -430.130563 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -78.960 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -122.245 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1286.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.168110 (E_RNA) where: Base-Base interactions energy: -885.351 where: short stacking energy: -397.812 Base-Backbone interact. energy: -1.055 local terms energy: -400.761967 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -82.645 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -118.518 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1288.749551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.749551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.209637 (E_RNA) where: Base-Base interactions energy: -878.222 where: short stacking energy: -396.683 Base-Backbone interact. energy: 1.637 local terms energy: -412.624544 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -78.878 flat angles C4'-P-C4' energy: -89.742 flat angles P-C4'-P energy: -58.949 tors. eta vs tors. theta energy: -120.189 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1155.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.990780 (E_RNA) where: Base-Base interactions energy: -795.256 where: short stacking energy: -338.015 Base-Backbone interact. energy: -0.493 local terms energy: -360.241748 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -74.352 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -90.127 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1137.281245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.281245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.200197 (E_RNA) where: Base-Base interactions energy: -790.307 where: short stacking energy: -333.397 Base-Backbone interact. energy: 0.945 local terms energy: -349.837619 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -90.874 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1056.954041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.954041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.347821 (E_RNA) where: Base-Base interactions energy: -741.426 where: short stacking energy: -327.568 Base-Backbone interact. energy: -0.775 local terms energy: -315.146502 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -91.038 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1035.694950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.694950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.144307 (E_RNA) where: Base-Base interactions energy: -719.458 where: short stacking energy: -304.865 Base-Backbone interact. energy: 0.448 local terms energy: -317.134962 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -81.291 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -990.250927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.250927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.263490 (E_RNA) where: Base-Base interactions energy: -685.548 where: short stacking energy: -272.322 Base-Backbone interact. energy: -0.499 local terms energy: -305.216875 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -56.833 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -923.976675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.976675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.932760 (E_RNA) where: Base-Base interactions energy: -661.867 where: short stacking energy: -271.540 Base-Backbone interact. energy: -1.884 local terms energy: -261.182271 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -62.009 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1368.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.332823 (E_RNA) where: Base-Base interactions energy: -930.430 where: short stacking energy: -420.070 Base-Backbone interact. energy: -0.776 local terms energy: -438.127555 where: bonds (distance) C4'-P energy: -76.012 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -65.964 tors. eta vs tors. theta energy: -126.303 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1325.869663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.869663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.742699 (E_RNA) where: Base-Base interactions energy: -892.556 where: short stacking energy: -401.833 Base-Backbone interact. energy: -1.236 local terms energy: -432.950893 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -78.460 flat angles C4'-P-C4' energy: -91.624 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -119.013 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1266.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.693356 (E_RNA) where: Base-Base interactions energy: -868.530 where: short stacking energy: -374.004 Base-Backbone interact. energy: -1.164 local terms energy: -397.000139 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -77.218 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -103.298 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1267.058276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.136082 (E_RNA) where: Base-Base interactions energy: -883.306 where: short stacking energy: -382.912 Base-Backbone interact. energy: -0.411 local terms energy: -384.418599 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -106.113 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1191.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.450731 (E_RNA) where: Base-Base interactions energy: -821.539 where: short stacking energy: -373.899 Base-Backbone interact. energy: -0.551 local terms energy: -370.360649 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -98.581 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1186.052171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.052171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.646141 (E_RNA) where: Base-Base interactions energy: -825.696 where: short stacking energy: -355.109 Base-Backbone interact. energy: -1.436 local terms energy: -359.514303 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -74.991 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -97.183 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1089.508657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.508657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.042131 (E_RNA) where: Base-Base interactions energy: -753.213 where: short stacking energy: -308.257 Base-Backbone interact. energy: 0.233 local terms energy: -337.062768 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -75.568 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1043.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.488046 (E_RNA) where: Base-Base interactions energy: -715.733 where: short stacking energy: -291.307 Base-Backbone interact. energy: -1.426 local terms energy: -326.328656 where: bonds (distance) C4'-P energy: -64.413 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -73.166 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -988.278543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.278543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.894051 (E_RNA) where: Base-Base interactions energy: -708.738 where: short stacking energy: -283.951 Base-Backbone interact. energy: 0.159 local terms energy: -280.315090 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -77.427 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -938.026556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.026556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.620031 (E_RNA) where: Base-Base interactions energy: -638.085 where: short stacking energy: -257.813 Base-Backbone interact. energy: 0.513 local terms energy: -302.047765 where: bonds (distance) C4'-P energy: -79.584 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -50.031 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1381.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.684510 (E_RNA) where: Base-Base interactions energy: -937.602 where: short stacking energy: -404.269 Base-Backbone interact. energy: -0.592 local terms energy: -443.491050 where: bonds (distance) C4'-P energy: -82.611 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -132.660 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1284.294370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.294370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.642964 (E_RNA) where: Base-Base interactions energy: -870.274 where: short stacking energy: -382.718 Base-Backbone interact. energy: -0.986 local terms energy: -413.382855 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -82.199 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -54.856 tors. eta vs tors. theta energy: -115.844 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: 311 Temperature: 1.000000 Total energy: -1255.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.625625 (E_RNA) where: Base-Base interactions energy: -838.538 where: short stacking energy: -353.322 Base-Backbone interact. energy: -1.696 local terms energy: -415.391307 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -91.307 flat angles P-C4'-P energy: -64.621 tors. eta vs tors. theta energy: -104.733 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1273.415330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.415330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.144538 (E_RNA) where: Base-Base interactions energy: -872.019 where: short stacking energy: -382.719 Base-Backbone interact. energy: 0.074 local terms energy: -402.199815 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -120.570 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1170.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.883703 (E_RNA) where: Base-Base interactions energy: -819.598 where: short stacking energy: -354.832 Base-Backbone interact. energy: 1.862 local terms energy: -353.146938 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -97.335 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1175.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.269368 (E_RNA) where: Base-Base interactions energy: -807.038 where: short stacking energy: -350.088 Base-Backbone interact. energy: -1.364 local terms energy: -367.866884 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -80.958 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -101.282 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1073.018634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.018634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.372877 (E_RNA) where: Base-Base interactions energy: -753.541 where: short stacking energy: -326.609 Base-Backbone interact. energy: -0.104 local terms energy: -319.727974 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -83.431 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1069.336001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.336001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.064105 (E_RNA) where: Base-Base interactions energy: -740.272 where: short stacking energy: -304.486 Base-Backbone interact. energy: -1.524 local terms energy: -328.268047 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -70.731 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -93.649 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -993.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.010269 (E_RNA) where: Base-Base interactions energy: -681.705 where: short stacking energy: -284.041 Base-Backbone interact. energy: -1.029 local terms energy: -311.276394 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -71.030 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -918.180555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.180555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.454669 (E_RNA) where: Base-Base interactions energy: -682.218 where: short stacking energy: -270.109 Base-Backbone interact. energy: 3.183 local terms energy: -239.419418 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -48.656 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1405.121941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.121941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.861056 (E_RNA) where: Base-Base interactions energy: -955.732 where: short stacking energy: -441.670 Base-Backbone interact. energy: -0.403 local terms energy: -449.726651 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -88.446 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -140.169 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1286.252175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.252175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.949165 (E_RNA) where: Base-Base interactions energy: -871.604 where: short stacking energy: -389.450 Base-Backbone interact. energy: -0.628 local terms energy: -414.717142 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -90.357 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -112.944 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1253.250719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.250719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.580609 (E_RNA) where: Base-Base interactions energy: -852.895 where: short stacking energy: -380.284 Base-Backbone interact. energy: -0.575 local terms energy: -400.110107 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -113.651 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1284.556973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.556973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.992396 (E_RNA) where: Base-Base interactions energy: -864.546 where: short stacking energy: -374.838 Base-Backbone interact. energy: -0.608 local terms energy: -419.838560 where: bonds (distance) C4'-P energy: -86.340 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -58.836 tors. eta vs tors. theta energy: -112.395 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1207.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.444712 (E_RNA) where: Base-Base interactions energy: -850.715 where: short stacking energy: -369.828 Base-Backbone interact. energy: -1.413 local terms energy: -356.316800 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -85.713 flat angles P-C4'-P energy: -61.672 tors. eta vs tors. theta energy: -96.875 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: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1158.771421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.771421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.206774 (E_RNA) where: Base-Base interactions energy: -811.461 where: short stacking energy: -350.297 Base-Backbone interact. energy: 0.030 local terms energy: -347.775961 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -103.134 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1062.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.093455 (E_RNA) where: Base-Base interactions energy: -725.547 where: short stacking energy: -293.336 Base-Backbone interact. energy: -0.352 local terms energy: -337.194376 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -69.309 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1049.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.785076 (E_RNA) where: Base-Base interactions energy: -715.395 where: short stacking energy: -295.528 Base-Backbone interact. energy: -0.749 local terms energy: -333.641718 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -81.670 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1016.797774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.797774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.279672 (E_RNA) where: Base-Base interactions energy: -710.602 where: short stacking energy: -316.141 Base-Backbone interact. energy: 0.012 local terms energy: -307.689366 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -80.751 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -927.868011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.868011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.812210 (E_RNA) where: Base-Base interactions energy: -637.485 where: short stacking energy: -257.817 Base-Backbone interact. energy: -2.549 local terms energy: -289.777817 where: bonds (distance) C4'-P energy: -69.636 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1381.317244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.600218 (E_RNA) where: Base-Base interactions energy: -946.172 where: short stacking energy: -425.838 Base-Backbone interact. energy: 0.595 local terms energy: -436.023487 where: bonds (distance) C4'-P energy: -76.487 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -61.947 tors. eta vs tors. theta energy: -133.407 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: 313 Temperature: 0.950000 Total energy: -1306.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.088193 (E_RNA) where: Base-Base interactions energy: -892.815 where: short stacking energy: -396.093 Base-Backbone interact. energy: -0.532 local terms energy: -413.742055 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -75.744 flat angles C4'-P-C4' energy: -95.628 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -118.318 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1249.030760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.030760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.509728 (E_RNA) where: Base-Base interactions energy: -853.216 where: short stacking energy: -370.148 Base-Backbone interact. energy: 0.362 local terms energy: -396.655501 where: bonds (distance) C4'-P energy: -77.686 bonds (distance) P-C4' energy: -75.936 flat angles C4'-P-C4' energy: -80.171 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -101.263 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1291.032141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.438529 (E_RNA) where: Base-Base interactions energy: -891.691 where: short stacking energy: -394.771 Base-Backbone interact. energy: -1.025 local terms energy: -398.722694 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -73.305 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -113.629 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1193.039063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.039063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.450521 (E_RNA) where: Base-Base interactions energy: -834.636 where: short stacking energy: -341.663 Base-Backbone interact. energy: -1.240 local terms energy: -357.574873 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -93.304 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: 313 Temperature: 1.150000 Total energy: -1175.047809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.047809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.821032 (E_RNA) where: Base-Base interactions energy: -810.247 where: short stacking energy: -341.513 Base-Backbone interact. energy: -0.620 local terms energy: -364.954534 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -82.082 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -104.346 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1041.086741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.086741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.552967 (E_RNA) where: Base-Base interactions energy: -719.845 where: short stacking energy: -291.574 Base-Backbone interact. energy: -0.462 local terms energy: -321.245499 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -75.119 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1044.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.295033 (E_RNA) where: Base-Base interactions energy: -722.914 where: short stacking energy: -301.404 Base-Backbone interact. energy: 1.444 local terms energy: -323.824214 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -82.518 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1001.360237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.360237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.721172 (E_RNA) where: Base-Base interactions energy: -677.708 where: short stacking energy: -278.807 Base-Backbone interact. energy: 0.043 local terms energy: -325.055710 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -81.346 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -959.314983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.314983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.310820 (E_RNA) where: Base-Base interactions energy: -666.070 where: short stacking energy: -276.877 Base-Backbone interact. energy: -1.079 local terms energy: -293.161860 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -72.784 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1380.312735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.312735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.520443 (E_RNA) where: Base-Base interactions energy: -940.064 where: short stacking energy: -421.839 Base-Backbone interact. energy: -0.245 local terms energy: -440.210626 where: bonds (distance) C4'-P energy: -76.957 bonds (distance) P-C4' energy: -84.216 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -130.316 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1303.370637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.370637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.945393 (E_RNA) where: Base-Base interactions energy: -888.689 where: short stacking energy: -400.416 Base-Backbone interact. energy: -1.159 local terms energy: -414.098021 where: bonds (distance) C4'-P energy: -78.788 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -123.670 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1264.826285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.826285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.017890 (E_RNA) where: Base-Base interactions energy: -870.085 where: short stacking energy: -392.218 Base-Backbone interact. energy: -0.221 local terms energy: -394.712144 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -113.349 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1273.494117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.494117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.834598 (E_RNA) where: Base-Base interactions energy: -880.201 where: short stacking energy: -384.803 Base-Backbone interact. energy: -1.293 local terms energy: -392.340652 where: bonds (distance) C4'-P energy: -66.241 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -82.998 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -114.719 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1157.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.648861 (E_RNA) where: Base-Base interactions energy: -806.220 where: short stacking energy: -341.624 Base-Backbone interact. energy: -0.583 local terms energy: -350.846324 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -95.175 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1186.951057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.971054 (E_RNA) where: Base-Base interactions energy: -815.215 where: short stacking energy: -354.541 Base-Backbone interact. energy: -0.734 local terms energy: -372.022505 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -80.574 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -104.485 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1075.788385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.788385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.381671 (E_RNA) where: Base-Base interactions energy: -718.929 where: short stacking energy: -300.145 Base-Backbone interact. energy: 0.379 local terms energy: -357.831644 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -82.982 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1039.030142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.030142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.397428 (E_RNA) where: Base-Base interactions energy: -718.510 where: short stacking energy: -300.951 Base-Backbone interact. energy: -1.191 local terms energy: -320.697122 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -71.008 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -947.256419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.256419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.323234 (E_RNA) where: Base-Base interactions energy: -658.809 where: short stacking energy: -272.427 Base-Backbone interact. energy: 1.920 local terms energy: -291.433859 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -67.584 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -966.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.906464 (E_RNA) where: Base-Base interactions energy: -669.111 where: short stacking energy: -270.385 Base-Backbone interact. energy: -1.438 local terms energy: -297.357893 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -63.224 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1387.569102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.569102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.985250 (E_RNA) where: Base-Base interactions energy: -965.246 where: short stacking energy: -441.310 Base-Backbone interact. energy: -1.110 local terms energy: -421.629798 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -134.536 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1316.848283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.848283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.074551 (E_RNA) where: Base-Base interactions energy: -894.676 where: short stacking energy: -403.131 Base-Backbone interact. energy: -2.434 local terms energy: -420.964919 where: bonds (distance) C4'-P energy: -78.428 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -67.239 tors. eta vs tors. theta energy: -110.192 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1261.000003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.000003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.330457 (E_RNA) where: Base-Base interactions energy: -864.401 where: short stacking energy: -373.539 Base-Backbone interact. energy: -0.870 local terms energy: -396.059138 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -78.425 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -115.946 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1243.733545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.733545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.046010 (E_RNA) where: Base-Base interactions energy: -861.841 where: short stacking energy: -363.105 Base-Backbone interact. energy: 1.685 local terms energy: -383.890435 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -110.341 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1182.864637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.864637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.570433 (E_RNA) where: Base-Base interactions energy: -808.443 where: short stacking energy: -337.831 Base-Backbone interact. energy: -1.182 local terms energy: -373.945220 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -66.577 tors. eta vs tors. theta energy: -93.786 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1191.879731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.879731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.999922 (E_RNA) where: Base-Base interactions energy: -813.018 where: short stacking energy: -366.529 Base-Backbone interact. energy: -0.050 local terms energy: -379.931857 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -86.280 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -106.990 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1066.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.371150 (E_RNA) where: Base-Base interactions energy: -712.512 where: short stacking energy: -291.472 Base-Backbone interact. energy: -2.139 local terms energy: -352.719979 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -64.064 tors. eta vs tors. theta energy: -75.886 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1057.089813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.089813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.197174 (E_RNA) where: Base-Base interactions energy: -729.315 where: short stacking energy: -313.916 Base-Backbone interact. energy: -3.060 local terms energy: -325.822560 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -75.320 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -964.412141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.412141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.937723 (E_RNA) where: Base-Base interactions energy: -662.966 where: short stacking energy: -278.115 Base-Backbone interact. energy: -1.116 local terms energy: -300.855926 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -62.141 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1002.081398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.081398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.409118 (E_RNA) where: Base-Base interactions energy: -691.821 where: short stacking energy: -294.326 Base-Backbone interact. energy: -0.992 local terms energy: -309.596984 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -74.677 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1397.620667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.620667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.945970 (E_RNA) where: Base-Base interactions energy: -954.219 where: short stacking energy: -435.491 Base-Backbone interact. energy: 0.180 local terms energy: -443.907351 where: bonds (distance) C4'-P energy: -78.999 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -91.550 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -138.205 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1337.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.470554 (E_RNA) where: Base-Base interactions energy: -918.518 where: short stacking energy: -404.220 Base-Backbone interact. energy: -0.547 local terms energy: -420.406052 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -85.050 flat angles P-C4'-P energy: -66.598 tors. eta vs tors. theta energy: -114.870 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1253.601953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.601953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.340157 (E_RNA) where: Base-Base interactions energy: -853.425 where: short stacking energy: -355.234 Base-Backbone interact. energy: -0.118 local terms energy: -400.796667 where: bonds (distance) C4'-P energy: -80.362 bonds (distance) P-C4' energy: -76.630 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -106.313 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1215.730504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.730504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.522649 (E_RNA) where: Base-Base interactions energy: -822.965 where: short stacking energy: -359.349 Base-Backbone interact. energy: -0.752 local terms energy: -392.805792 where: bonds (distance) C4'-P energy: -80.914 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -80.407 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -103.062 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1191.509231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.509231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.027196 (E_RNA) where: Base-Base interactions energy: -832.025 where: short stacking energy: -358.268 Base-Backbone interact. energy: -0.488 local terms energy: -359.514191 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -82.063 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -98.898 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1159.097984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.097984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.442089 (E_RNA) where: Base-Base interactions energy: -823.490 where: short stacking energy: -380.309 Base-Backbone interact. energy: 1.194 local terms energy: -337.145528 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -104.920 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1048.043155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.043155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.466918 (E_RNA) where: Base-Base interactions energy: -740.201 where: short stacking energy: -299.536 Base-Backbone interact. energy: -0.603 local terms energy: -307.662481 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -75.625 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1009.160862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.160862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.274715 (E_RNA) where: Base-Base interactions energy: -686.559 where: short stacking energy: -289.420 Base-Backbone interact. energy: 3.995 local terms energy: -327.711257 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -77.179 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1006.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.248104 (E_RNA) where: Base-Base interactions energy: -677.041 where: short stacking energy: -287.241 Base-Backbone interact. energy: 0.505 local terms energy: -330.711953 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -79.248 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -74.537 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -932.039425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.039425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.967625 (E_RNA) where: Base-Base interactions energy: -661.230 where: short stacking energy: -275.698 Base-Backbone interact. energy: -1.933 local terms energy: -269.804755 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -65.098 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1365.568849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.568849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.931839 (E_RNA) where: Base-Base interactions energy: -915.492 where: short stacking energy: -421.390 Base-Backbone interact. energy: -1.360 local terms energy: -449.079399 where: bonds (distance) C4'-P energy: -81.981 bonds (distance) P-C4' energy: -80.321 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -130.361 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1326.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.329272 (E_RNA) where: Base-Base interactions energy: -913.757 where: short stacking energy: -395.117 Base-Backbone interact. energy: -0.938 local terms energy: -413.634327 where: bonds (distance) C4'-P energy: -70.966 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -91.386 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -109.757 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1298.743276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.743276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.294636 (E_RNA) where: Base-Base interactions energy: -918.589 where: short stacking energy: -402.801 Base-Backbone interact. energy: 3.584 local terms energy: -384.289857 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -73.214 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -127.017 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1248.700940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.700940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.666756 (E_RNA) where: Base-Base interactions energy: -869.959 where: short stacking energy: -392.558 Base-Backbone interact. energy: 0.254 local terms energy: -379.962095 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -108.378 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1176.638306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.638306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.818660 (E_RNA) where: Base-Base interactions energy: -815.839 where: short stacking energy: -347.902 Base-Backbone interact. energy: -0.403 local terms energy: -360.576027 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 0.180 (S_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: 317 Temperature: 1.150000 Total energy: -1153.796269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.796269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.473492 (E_RNA) where: Base-Base interactions energy: -804.554 where: short stacking energy: -346.130 Base-Backbone interact. energy: -0.924 local terms energy: -348.995238 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -91.937 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1064.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.441618 (E_RNA) where: Base-Base interactions energy: -708.727 where: short stacking energy: -298.305 Base-Backbone interact. energy: -1.122 local terms energy: -355.592506 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -59.024 tors. eta vs tors. theta energy: -95.149 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1050.365428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.014277 (E_RNA) where: Base-Base interactions energy: -704.641 where: short stacking energy: -305.582 Base-Backbone interact. energy: -0.643 local terms energy: -345.730640 where: bonds (distance) C4'-P energy: -70.741 bonds (distance) P-C4' energy: -70.464 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -82.689 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1018.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.348365 (E_RNA) where: Base-Base interactions energy: -705.027 where: short stacking energy: -290.597 Base-Backbone interact. energy: -0.250 local terms energy: -314.071309 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -71.293 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -934.610660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.610660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.549300 (E_RNA) where: Base-Base interactions energy: -641.777 where: short stacking energy: -246.081 Base-Backbone interact. energy: 1.277 local terms energy: -295.049388 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -60.615 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1367.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.350714 (E_RNA) where: Base-Base interactions energy: -924.144 where: short stacking energy: -426.989 Base-Backbone interact. energy: -1.751 local terms energy: -441.455443 where: bonds (distance) C4'-P energy: -83.460 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -91.726 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -128.891 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1342.987696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.987696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.743761 (E_RNA) where: Base-Base interactions energy: -925.351 where: short stacking energy: -404.198 Base-Backbone interact. energy: -0.209 local terms energy: -420.183556 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -117.098 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1277.215790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.215790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.002121 (E_RNA) where: Base-Base interactions energy: -886.654 where: short stacking energy: -397.868 Base-Backbone interact. energy: -1.291 local terms energy: -390.056197 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -106.549 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1239.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.459707 (E_RNA) where: Base-Base interactions energy: -860.601 where: short stacking energy: -375.643 Base-Backbone interact. energy: 1.558 local terms energy: -380.416372 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -80.963 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -104.093 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1203.764646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.485891 (E_RNA) where: Base-Base interactions energy: -853.271 where: short stacking energy: -371.241 Base-Backbone interact. energy: 0.214 local terms energy: -351.428149 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -97.886 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1150.758079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.758079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.119599 (E_RNA) where: Base-Base interactions energy: -813.487 where: short stacking energy: -360.371 Base-Backbone interact. energy: 0.290 local terms energy: -337.922593 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -56.283 tors. eta vs tors. theta energy: -94.269 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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1067.806897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.806897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.411321 (E_RNA) where: Base-Base interactions energy: -727.069 where: short stacking energy: -311.937 Base-Backbone interact. energy: -2.402 local terms energy: -338.940304 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -80.484 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1066.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.825419 (E_RNA) where: Base-Base interactions energy: -741.814 where: short stacking energy: -292.226 Base-Backbone interact. energy: -0.993 local terms energy: -324.018625 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -86.529 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1014.969656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.611373 (E_RNA) where: Base-Base interactions energy: -698.504 where: short stacking energy: -282.676 Base-Backbone interact. energy: -1.586 local terms energy: -315.521318 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -68.066 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -915.420558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.420558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.973166 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -266.570 Base-Backbone interact. energy: -0.909 local terms energy: -273.870400 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -68.455 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -57.064 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1340.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.732217 (E_RNA) where: Base-Base interactions energy: -904.668 where: short stacking energy: -411.733 Base-Backbone interact. energy: -0.774 local terms energy: -436.290125 where: bonds (distance) C4'-P energy: -78.812 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -63.688 tors. eta vs tors. theta energy: -122.592 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1346.712852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.712852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.589911 (E_RNA) where: Base-Base interactions energy: -932.319 where: short stacking energy: -420.181 Base-Backbone interact. energy: -0.749 local terms energy: -414.521844 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -86.700 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -122.685 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: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1296.492174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.966715 (E_RNA) where: Base-Base interactions energy: -883.957 where: short stacking energy: -394.194 Base-Backbone interact. energy: -0.597 local terms energy: -412.412813 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -85.954 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -113.492 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1263.097320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.097320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.789906 (E_RNA) where: Base-Base interactions energy: -872.892 where: short stacking energy: -380.805 Base-Backbone interact. energy: -1.764 local terms energy: -389.133413 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -75.669 flat angles C4'-P-C4' energy: -84.065 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -114.908 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1185.978310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.978310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.504111 (E_RNA) where: Base-Base interactions energy: -824.899 where: short stacking energy: -366.311 Base-Backbone interact. energy: -2.003 local terms energy: -359.602597 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -82.685 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -105.584 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1156.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.157826 (E_RNA) where: Base-Base interactions energy: -814.571 where: short stacking energy: -345.590 Base-Backbone interact. energy: 1.236 local terms energy: -343.823344 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -93.381 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1116.882116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.882116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.266963 (E_RNA) where: Base-Base interactions energy: -765.371 where: short stacking energy: -345.590 Base-Backbone interact. energy: -1.142 local terms energy: -350.753809 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -95.251 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1082.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.395306 (E_RNA) where: Base-Base interactions energy: -756.371 where: short stacking energy: -312.510 Base-Backbone interact. energy: -0.748 local terms energy: -326.276149 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -80.781 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: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -984.163985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.163985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.324034 (E_RNA) where: Base-Base interactions energy: -682.583 where: short stacking energy: -282.710 Base-Backbone interact. energy: -1.894 local terms energy: -300.846635 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -78.015 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -952.997476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.997476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.073270 (E_RNA) where: Base-Base interactions energy: -651.761 where: short stacking energy: -273.083 Base-Backbone interact. energy: -1.896 local terms energy: -300.416881 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -73.748 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1355.230282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.230282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.010060 (E_RNA) where: Base-Base interactions energy: -918.696 where: short stacking energy: -424.512 Base-Backbone interact. energy: -0.401 local terms energy: -436.912489 where: bonds (distance) C4'-P energy: -82.238 bonds (distance) P-C4' energy: -83.705 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -60.905 tors. eta vs tors. theta energy: -126.113 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1348.304068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.304068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.162048 (E_RNA) where: Base-Base interactions energy: -933.882 where: short stacking energy: -408.520 Base-Backbone interact. energy: -0.715 local terms energy: -415.564965 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -90.369 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -121.096 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1285.177083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.177083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.689010 (E_RNA) where: Base-Base interactions energy: -874.013 where: short stacking energy: -390.186 Base-Backbone interact. energy: 0.906 local terms energy: -412.581622 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -87.754 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -118.525 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1264.604313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.604313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.965814 (E_RNA) where: Base-Base interactions energy: -883.360 where: short stacking energy: -396.858 Base-Backbone interact. energy: -1.614 local terms energy: -379.991129 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -75.799 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -108.581 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1226.601195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.601195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.069913 (E_RNA) where: Base-Base interactions energy: -844.032 where: short stacking energy: -374.490 Base-Backbone interact. energy: 0.358 local terms energy: -383.395506 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -83.070 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -108.782 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1152.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.768598 (E_RNA) where: Base-Base interactions energy: -826.730 where: short stacking energy: -339.981 Base-Backbone interact. energy: 0.408 local terms energy: -326.446441 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -87.045 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1121.362284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.522580 (E_RNA) where: Base-Base interactions energy: -795.674 where: short stacking energy: -321.192 Base-Backbone interact. energy: 0.476 local terms energy: -328.324818 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -85.386 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1081.032062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.032062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.588062 (E_RNA) where: Base-Base interactions energy: -749.760 where: short stacking energy: -312.784 Base-Backbone interact. energy: -0.341 local terms energy: -331.487426 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -86.223 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -962.069923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.069923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.269564 (E_RNA) where: Base-Base interactions energy: -667.172 where: short stacking energy: -270.342 Base-Backbone interact. energy: 2.391 local terms energy: -298.488393 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -58.967 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -975.355530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.441180 (E_RNA) where: Base-Base interactions energy: -691.968 where: short stacking energy: -270.076 Base-Backbone interact. energy: -1.395 local terms energy: -283.078204 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -69.456 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1356.104128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.104128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.497240 (E_RNA) where: Base-Base interactions energy: -936.709 where: short stacking energy: -419.993 Base-Backbone interact. energy: -1.026 local terms energy: -418.762445 where: bonds (distance) C4'-P energy: -80.541 bonds (distance) P-C4' energy: -74.045 flat angles C4'-P-C4' energy: -87.597 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -118.644 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1328.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.597132 (E_RNA) where: Base-Base interactions energy: -916.879 where: short stacking energy: -415.173 Base-Backbone interact. energy: 3.814 local terms energy: -416.532180 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -93.228 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -123.329 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1308.412582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.412582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.805190 (E_RNA) where: Base-Base interactions energy: -891.917 where: short stacking energy: -401.060 Base-Backbone interact. energy: -0.721 local terms energy: -416.167212 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -112.962 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1251.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.174830 (E_RNA) where: Base-Base interactions energy: -855.749 where: short stacking energy: -374.544 Base-Backbone interact. energy: -1.884 local terms energy: -394.541375 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -79.700 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -112.399 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1212.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.779921 (E_RNA) where: Base-Base interactions energy: -855.000 where: short stacking energy: -369.952 Base-Backbone interact. energy: 2.334 local terms energy: -361.113752 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -102.481 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1156.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.246479 (E_RNA) where: Base-Base interactions energy: -809.371 where: short stacking energy: -325.079 Base-Backbone interact. energy: -2.217 local terms energy: -345.657896 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -94.926 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1113.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.077040 (E_RNA) where: Base-Base interactions energy: -776.519 where: short stacking energy: -315.524 Base-Backbone interact. energy: -0.653 local terms energy: -336.904197 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -81.547 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1089.640026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.640026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.019023 (E_RNA) where: Base-Base interactions energy: -754.317 where: short stacking energy: -307.964 Base-Backbone interact. energy: -1.920 local terms energy: -333.781999 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -83.915 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -983.134012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.134012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.873580 (E_RNA) where: Base-Base interactions energy: -687.824 where: short stacking energy: -281.254 Base-Backbone interact. energy: -1.006 local terms energy: -295.043045 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -49.526 tors. eta vs tors. theta energy: -68.345 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -951.236097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.236097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.991971 (E_RNA) where: Base-Base interactions energy: -669.629 where: short stacking energy: -289.667 Base-Backbone interact. energy: 0.509 local terms energy: -282.871220 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -80.485 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1354.227925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.227925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.645036 (E_RNA) where: Base-Base interactions energy: -940.650 where: short stacking energy: -413.879 Base-Backbone interact. energy: 1.500 local terms energy: -415.495043 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -79.264 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -62.079 tors. eta vs tors. theta energy: -125.970 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1322.482489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.482489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.838995 (E_RNA) where: Base-Base interactions energy: -918.552 where: short stacking energy: -410.984 Base-Backbone interact. energy: -1.172 local terms energy: -403.115242 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -77.287 flat angles C4'-P-C4' energy: -86.251 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -116.708 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1294.246459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.246459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.912022 (E_RNA) where: Base-Base interactions energy: -907.323 where: short stacking energy: -398.260 Base-Backbone interact. energy: -0.880 local terms energy: -386.709377 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -114.478 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1233.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.558742 (E_RNA) where: Base-Base interactions energy: -848.740 where: short stacking energy: -375.416 Base-Backbone interact. energy: -0.221 local terms energy: -385.597333 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -77.107 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -108.772 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1213.977530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.977530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.353842 (E_RNA) where: Base-Base interactions energy: -844.544 where: short stacking energy: -365.797 Base-Backbone interact. energy: -2.508 local terms energy: -367.302114 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -96.646 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1137.705408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.705408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.454807 (E_RNA) where: Base-Base interactions energy: -776.802 where: short stacking energy: -339.456 Base-Backbone interact. energy: -0.992 local terms energy: -360.660193 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -88.659 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1126.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.569007 (E_RNA) where: Base-Base interactions energy: -793.910 where: short stacking energy: -336.798 Base-Backbone interact. energy: -0.439 local terms energy: -332.220375 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 0.167 (S_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: 322 Temperature: 1.250000 Total energy: -1051.281349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.070295 (E_RNA) where: Base-Base interactions energy: -732.814 where: short stacking energy: -309.014 Base-Backbone interact. energy: -0.425 local terms energy: -318.831871 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -72.961 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -962.578298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.578298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.192310 (E_RNA) where: Base-Base interactions energy: -662.414 where: short stacking energy: -273.979 Base-Backbone interact. energy: 0.348 local terms energy: -301.125580 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -70.440 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -971.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.614814 (E_RNA) where: Base-Base interactions energy: -664.981 where: short stacking energy: -270.581 Base-Backbone interact. energy: -1.214 local terms energy: -306.419345 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1354.117693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.117693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.557422 (E_RNA) where: Base-Base interactions energy: -935.527 where: short stacking energy: -412.359 Base-Backbone interact. energy: -1.204 local terms energy: -417.826658 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -63.719 tors. eta vs tors. theta energy: -124.117 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1331.116929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.116929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.495165 (E_RNA) where: Base-Base interactions energy: -911.797 where: short stacking energy: -407.323 Base-Backbone interact. energy: -0.528 local terms energy: -419.170170 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -83.898 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -123.232 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1268.130015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.130015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.532918 (E_RNA) where: Base-Base interactions energy: -874.688 where: short stacking energy: -378.525 Base-Backbone interact. energy: -0.462 local terms energy: -393.382248 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -111.989 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1246.666388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.666388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.640385 (E_RNA) where: Base-Base interactions energy: -859.146 where: short stacking energy: -378.104 Base-Backbone interact. energy: 1.443 local terms energy: -389.937861 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -74.978 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -110.604 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1209.523658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.523658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.069706 (E_RNA) where: Base-Base interactions energy: -844.918 where: short stacking energy: -371.694 Base-Backbone interact. energy: 0.176 local terms energy: -365.327588 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -82.215 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 0.546 (S_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: 323 Temperature: 1.150000 Total energy: -1142.134826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.134826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.797598 (E_RNA) where: Base-Base interactions energy: -795.892 where: short stacking energy: -355.469 Base-Backbone interact. energy: 1.944 local terms energy: -348.849627 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -98.663 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1100.917754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.917754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.439032 (E_RNA) where: Base-Base interactions energy: -744.101 where: short stacking energy: -307.355 Base-Backbone interact. energy: -1.524 local terms energy: -355.814427 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -77.787 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -80.869 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1079.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.194974 (E_RNA) where: Base-Base interactions energy: -733.088 where: short stacking energy: -302.194 Base-Backbone interact. energy: -0.883 local terms energy: -346.223474 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -96.488 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -943.808569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.808569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.593663 (E_RNA) where: Base-Base interactions energy: -657.481 where: short stacking energy: -275.222 Base-Backbone interact. energy: 0.344 local terms energy: -287.456126 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -68.381 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1006.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.884761 (E_RNA) where: Base-Base interactions energy: -676.398 where: short stacking energy: -280.436 Base-Backbone interact. energy: -0.593 local terms energy: -329.893581 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -76.539 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1351.979523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.979523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.401594 (E_RNA) where: Base-Base interactions energy: -925.194 where: short stacking energy: -416.292 Base-Backbone interact. energy: 0.387 local terms energy: -427.594530 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -129.128 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1351.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.565001 (E_RNA) where: Base-Base interactions energy: -924.978 where: short stacking energy: -427.741 Base-Backbone interact. energy: -0.433 local terms energy: -427.154208 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -128.489 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1277.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.501787 (E_RNA) where: Base-Base interactions energy: -857.485 where: short stacking energy: -382.477 Base-Backbone interact. energy: -0.415 local terms energy: -420.601662 where: bonds (distance) C4'-P energy: -85.726 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -93.264 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -112.875 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1272.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.348587 (E_RNA) where: Base-Base interactions energy: -879.699 where: short stacking energy: -388.088 Base-Backbone interact. energy: 1.415 local terms energy: -395.064189 where: bonds (distance) C4'-P energy: -71.676 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -62.380 tors. eta vs tors. theta energy: -113.694 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1201.668154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.668154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.287202 (E_RNA) where: Base-Base interactions energy: -835.537 where: short stacking energy: -358.022 Base-Backbone interact. energy: 0.547 local terms energy: -367.296837 where: bonds (distance) C4'-P energy: -74.022 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -101.342 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1146.912986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.912986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.774176 (E_RNA) where: Base-Base interactions energy: -784.045 where: short stacking energy: -329.904 Base-Backbone interact. energy: -1.647 local terms energy: -362.082985 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -80.546 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -87.280 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1103.900157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.900157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.583948 (E_RNA) where: Base-Base interactions energy: -762.849 where: short stacking energy: -317.729 Base-Backbone interact. energy: -1.337 local terms energy: -340.397686 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -76.619 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -54.698 tors. eta vs tors. theta energy: -81.849 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1079.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.040518 (E_RNA) where: Base-Base interactions energy: -742.376 where: short stacking energy: -309.611 Base-Backbone interact. energy: 1.549 local terms energy: -339.214448 where: bonds (distance) C4'-P energy: -62.573 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -87.420 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -991.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.321744 (E_RNA) where: Base-Base interactions energy: -694.014 where: short stacking energy: -286.282 Base-Backbone interact. energy: 2.569 local terms energy: -300.876189 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -68.889 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: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -941.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.358956 (E_RNA) where: Base-Base interactions energy: -665.986 where: short stacking energy: -280.076 Base-Backbone interact. energy: 2.588 local terms energy: -277.961365 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -72.723 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1346.303488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.303488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.840995 (E_RNA) where: Base-Base interactions energy: -917.841 where: short stacking energy: -410.206 Base-Backbone interact. energy: -0.918 local terms energy: -428.082389 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -116.289 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1374.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.389110 (E_RNA) where: Base-Base interactions energy: -936.914 where: short stacking energy: -440.300 Base-Backbone interact. energy: -0.775 local terms energy: -437.699839 where: bonds (distance) C4'-P energy: -73.027 bonds (distance) P-C4' energy: -76.702 flat angles C4'-P-C4' energy: -93.929 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -134.519 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1285.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.111669 (E_RNA) where: Base-Base interactions energy: -893.686 where: short stacking energy: -397.451 Base-Backbone interact. energy: -0.109 local terms energy: -392.316661 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -81.346 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -116.210 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1220.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.829750 (E_RNA) where: Base-Base interactions energy: -840.690 where: short stacking energy: -367.523 Base-Backbone interact. energy: -1.875 local terms energy: -378.264670 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -102.328 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1216.538769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.538769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.975499 (E_RNA) where: Base-Base interactions energy: -836.401 where: short stacking energy: -368.550 Base-Backbone interact. energy: -1.336 local terms energy: -379.238523 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -114.306 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1125.960235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.960235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.654075 (E_RNA) where: Base-Base interactions energy: -785.737 where: short stacking energy: -330.220 Base-Backbone interact. energy: -1.358 local terms energy: -339.559414 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -89.963 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1107.674429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.674429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.379613 (E_RNA) where: Base-Base interactions energy: -751.982 where: short stacking energy: -312.236 Base-Backbone interact. energy: -1.443 local terms energy: -354.955354 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -77.375 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -93.128 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1035.749069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.749069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.271467 (E_RNA) where: Base-Base interactions energy: -725.431 where: short stacking energy: -298.737 Base-Backbone interact. energy: -0.806 local terms energy: -311.034207 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -68.523 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -984.675210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.675210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.983603 (E_RNA) where: Base-Base interactions energy: -679.242 where: short stacking energy: -285.726 Base-Backbone interact. energy: -0.426 local terms energy: -306.316152 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -66.735 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -915.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.703640 (E_RNA) where: Base-Base interactions energy: -629.799 where: short stacking energy: -259.101 Base-Backbone interact. energy: -1.800 local terms energy: -285.104286 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1374.982602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.982602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.190232 (E_RNA) where: Base-Base interactions energy: -928.384 where: short stacking energy: -435.438 Base-Backbone interact. energy: -1.195 local terms energy: -445.610715 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -82.734 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -134.457 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1323.409294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.409294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.520090 (E_RNA) where: Base-Base interactions energy: -918.711 where: short stacking energy: -417.031 Base-Backbone interact. energy: 1.408 local terms energy: -406.216249 where: bonds (distance) C4'-P energy: -78.220 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -119.822 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1263.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.824832 (E_RNA) where: Base-Base interactions energy: -873.165 where: short stacking energy: -373.440 Base-Backbone interact. energy: -1.864 local terms energy: -388.794947 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -70.228 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -106.690 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1269.561485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.790072 (E_RNA) where: Base-Base interactions energy: -859.660 where: short stacking energy: -374.305 Base-Backbone interact. energy: -0.154 local terms energy: -409.976604 where: bonds (distance) C4'-P energy: -77.079 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -85.939 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -110.136 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1200.961755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.518406 (E_RNA) where: Base-Base interactions energy: -835.857 where: short stacking energy: -343.537 Base-Backbone interact. energy: -0.538 local terms energy: -365.122845 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -98.673 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1164.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.120465 (E_RNA) where: Base-Base interactions energy: -800.060 where: short stacking energy: -349.009 Base-Backbone interact. energy: -1.450 local terms energy: -363.610361 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -73.140 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -100.630 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1115.083368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.083368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.169991 (E_RNA) where: Base-Base interactions energy: -760.308 where: short stacking energy: -327.341 Base-Backbone interact. energy: -0.397 local terms energy: -355.464840 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -98.118 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1077.666067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.666067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.516156 (E_RNA) where: Base-Base interactions energy: -734.356 where: short stacking energy: -296.612 Base-Backbone interact. energy: -1.142 local terms energy: -343.017617 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -80.693 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -982.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.109861 (E_RNA) where: Base-Base interactions energy: -678.862 where: short stacking energy: -267.652 Base-Backbone interact. energy: 1.216 local terms energy: -305.463384 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -62.135 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -955.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.500592 (E_RNA) where: Base-Base interactions energy: -669.578 where: short stacking energy: -265.973 Base-Backbone interact. energy: 0.501 local terms energy: -287.423766 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -66.001 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1381.914419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.914419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.417307 (E_RNA) where: Base-Base interactions energy: -951.013 where: short stacking energy: -440.787 Base-Backbone interact. energy: -0.907 local terms energy: -430.498014 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -84.691 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -65.455 tors. eta vs tors. theta energy: -125.580 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1325.484702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.484702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.741411 (E_RNA) where: Base-Base interactions energy: -909.759 where: short stacking energy: -383.648 Base-Backbone interact. energy: 0.407 local terms energy: -417.389081 where: bonds (distance) C4'-P energy: -80.992 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -92.797 flat angles P-C4'-P energy: -54.223 tors. eta vs tors. theta energy: -111.409 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1276.335119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.335119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.726777 (E_RNA) where: Base-Base interactions energy: -886.462 where: short stacking energy: -398.457 Base-Backbone interact. energy: -1.604 local terms energy: -388.660329 where: bonds (distance) C4'-P energy: -76.795 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -119.784 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1248.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.632406 (E_RNA) where: Base-Base interactions energy: -843.016 where: short stacking energy: -371.787 Base-Backbone interact. energy: -0.712 local terms energy: -405.903948 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -84.487 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -111.803 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1203.855709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.855709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.402102 (E_RNA) where: Base-Base interactions energy: -827.456 where: short stacking energy: -362.546 Base-Backbone interact. energy: -2.092 local terms energy: -374.853633 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1196.531466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.531466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.034326 (E_RNA) where: Base-Base interactions energy: -828.653 where: short stacking energy: -344.095 Base-Backbone interact. energy: -1.278 local terms energy: -367.103336 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -98.773 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1125.896718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.896718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.495178 (E_RNA) where: Base-Base interactions energy: -774.850 where: short stacking energy: -340.748 Base-Backbone interact. energy: -0.411 local terms energy: -351.233283 where: bonds (distance) C4'-P energy: -70.751 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -86.081 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1066.698039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.698039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.794366 (E_RNA) where: Base-Base interactions energy: -725.007 where: short stacking energy: -296.352 Base-Backbone interact. energy: 1.224 local terms energy: -344.011078 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -78.232 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -80.354 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -998.216669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.216669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.519219 (E_RNA) where: Base-Base interactions energy: -688.883 where: short stacking energy: -294.786 Base-Backbone interact. energy: -0.734 local terms energy: -309.901885 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -72.061 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -963.320500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.557546 (E_RNA) where: Base-Base interactions energy: -674.227 where: short stacking energy: -287.762 Base-Backbone interact. energy: 3.170 local terms energy: -293.500908 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1382.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.397777 (E_RNA) where: Base-Base interactions energy: -952.229 where: short stacking energy: -427.077 Base-Backbone interact. energy: -0.909 local terms energy: -430.260111 where: bonds (distance) C4'-P energy: -72.113 bonds (distance) P-C4' energy: -77.907 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -66.125 tors. eta vs tors. theta energy: -122.576 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1350.580277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.580277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.109007 (E_RNA) where: Base-Base interactions energy: -928.872 where: short stacking energy: -416.578 Base-Backbone interact. energy: -1.052 local terms energy: -421.185046 where: bonds (distance) C4'-P energy: -79.779 bonds (distance) P-C4' energy: -71.540 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -56.647 tors. eta vs tors. theta energy: -124.554 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1278.732496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.732496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.988513 (E_RNA) where: Base-Base interactions energy: -886.551 where: short stacking energy: -387.660 Base-Backbone interact. energy: -0.835 local terms energy: -391.602888 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -115.226 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1227.277496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.277496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.432949 (E_RNA) where: Base-Base interactions energy: -855.568 where: short stacking energy: -360.332 Base-Backbone interact. energy: 0.627 local terms energy: -372.492211 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -76.917 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -100.899 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1202.964892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.964892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.520118 (E_RNA) where: Base-Base interactions energy: -838.470 where: short stacking energy: -380.969 Base-Backbone interact. energy: 0.131 local terms energy: -365.180450 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -76.023 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -107.290 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: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1149.057491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.057491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.821804 (E_RNA) where: Base-Base interactions energy: -796.951 where: short stacking energy: -342.778 Base-Backbone interact. energy: -1.853 local terms energy: -351.018114 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -79.206 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1077.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.443507 (E_RNA) where: Base-Base interactions energy: -745.111 where: short stacking energy: -318.029 Base-Backbone interact. energy: -0.443 local terms energy: -331.889837 where: bonds (distance) C4'-P energy: -68.521 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -95.768 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -983.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.676112 (E_RNA) where: Base-Base interactions energy: -678.132 where: short stacking energy: -275.176 Base-Backbone interact. energy: 11.788 local terms energy: -318.331843 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -65.340 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -988.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.458678 (E_RNA) where: Base-Base interactions energy: -663.145 where: short stacking energy: -285.255 Base-Backbone interact. energy: -1.576 local terms energy: -324.738283 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -76.146 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -977.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.712507 (E_RNA) where: Base-Base interactions energy: -671.034 where: short stacking energy: -293.752 Base-Backbone interact. energy: -0.607 local terms energy: -307.071545 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -73.152 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1356.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.032762 (E_RNA) where: Base-Base interactions energy: -924.009 where: short stacking energy: -418.586 Base-Backbone interact. energy: -0.492 local terms energy: -432.531976 where: bonds (distance) C4'-P energy: -85.544 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -84.824 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -122.144 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1358.988743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.988743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.490833 (E_RNA) where: Base-Base interactions energy: -931.799 where: short stacking energy: -433.469 Base-Backbone interact. energy: -0.029 local terms energy: -427.663098 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -79.837 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -128.257 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1276.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.726332 (E_RNA) where: Base-Base interactions energy: -873.052 where: short stacking energy: -402.142 Base-Backbone interact. energy: -0.960 local terms energy: -402.714438 where: bonds (distance) C4'-P energy: -74.586 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -84.311 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -108.044 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1223.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.490542 (E_RNA) where: Base-Base interactions energy: -829.014 where: short stacking energy: -359.019 Base-Backbone interact. energy: -0.320 local terms energy: -394.157070 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -107.809 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1208.275134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.275134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.108000 (E_RNA) where: Base-Base interactions energy: -837.343 where: short stacking energy: -363.765 Base-Backbone interact. energy: -1.824 local terms energy: -369.941270 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -74.623 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -108.706 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1152.312924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.312924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.507966 (E_RNA) where: Base-Base interactions energy: -796.946 where: short stacking energy: -334.515 Base-Backbone interact. energy: -1.401 local terms energy: -354.160384 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -71.713 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -97.622 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1106.567701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.567701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.067173 (E_RNA) where: Base-Base interactions energy: -765.363 where: short stacking energy: -312.332 Base-Backbone interact. energy: -0.615 local terms energy: -341.089794 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -83.388 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1002.851118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.851118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.349145 (E_RNA) where: Base-Base interactions energy: -681.502 where: short stacking energy: -291.170 Base-Backbone interact. energy: -0.914 local terms energy: -320.932831 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -68.648 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -963.650255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.650255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.650606 (E_RNA) where: Base-Base interactions energy: -690.299 where: short stacking energy: -287.332 Base-Backbone interact. energy: 2.614 local terms energy: -276.964853 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -62.879 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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -978.599644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.599644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.409437 (E_RNA) where: Base-Base interactions energy: -684.577 where: short stacking energy: -274.072 Base-Backbone interact. energy: -1.419 local terms energy: -293.413532 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -74.751 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1364.024436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.024436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.504779 (E_RNA) where: Base-Base interactions energy: -921.744 where: short stacking energy: -419.710 Base-Backbone interact. energy: 1.098 local terms energy: -443.858757 where: bonds (distance) C4'-P energy: -88.204 bonds (distance) P-C4' energy: -74.978 flat angles C4'-P-C4' energy: -89.171 flat angles P-C4'-P energy: -63.263 tors. eta vs tors. theta energy: -128.244 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1334.407333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.407333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.947356 (E_RNA) where: Base-Base interactions energy: -922.264 where: short stacking energy: -420.272 Base-Backbone interact. energy: -1.620 local terms energy: -411.063390 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -85.648 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -121.573 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1279.679274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.102514 (E_RNA) where: Base-Base interactions energy: -885.457 where: short stacking energy: -379.819 Base-Backbone interact. energy: -0.739 local terms energy: -393.906228 where: bonds (distance) C4'-P energy: -76.221 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -87.752 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -108.797 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1219.152178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.152178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.853205 (E_RNA) where: Base-Base interactions energy: -840.649 where: short stacking energy: -358.185 Base-Backbone interact. energy: -0.733 local terms energy: -378.471627 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -100.965 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1163.945621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.945621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.783033 (E_RNA) where: Base-Base interactions energy: -791.219 where: short stacking energy: -333.845 Base-Backbone interact. energy: -0.408 local terms energy: -373.155923 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -90.952 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -90.801 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1175.186920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.186920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.102192 (E_RNA) where: Base-Base interactions energy: -812.188 where: short stacking energy: -335.009 Base-Backbone interact. energy: 1.250 local terms energy: -365.164692 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -83.582 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -97.151 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1081.556806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.947708 (E_RNA) where: Base-Base interactions energy: -748.578 where: short stacking energy: -308.040 Base-Backbone interact. energy: -1.277 local terms energy: -332.092517 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -82.207 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1009.288137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.288137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.469772 (E_RNA) where: Base-Base interactions energy: -676.942 where: short stacking energy: -282.966 Base-Backbone interact. energy: -0.949 local terms energy: -332.578752 where: bonds (distance) C4'-P energy: -72.413 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -72.211 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1008.462396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.462396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.841955 (E_RNA) where: Base-Base interactions energy: -704.823 where: short stacking energy: -286.535 Base-Backbone interact. energy: -0.940 local terms energy: -304.079469 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -76.764 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -954.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.609384 (E_RNA) where: Base-Base interactions energy: -645.895 where: short stacking energy: -273.872 Base-Backbone interact. energy: -0.887 local terms energy: -308.827269 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -78.058 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1357.789875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.789875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.648845 (E_RNA) where: Base-Base interactions energy: -929.027 where: short stacking energy: -424.493 Base-Backbone interact. energy: -0.876 local terms energy: -428.746187 where: bonds (distance) C4'-P energy: -76.557 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -120.420 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1301.401929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.401929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.869439 (E_RNA) where: Base-Base interactions energy: -888.446 where: short stacking energy: -402.960 Base-Backbone interact. energy: -0.422 local terms energy: -413.001784 where: bonds (distance) C4'-P energy: -74.422 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -89.241 flat angles P-C4'-P energy: -60.240 tors. eta vs tors. theta energy: -115.560 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1305.946318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.946318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.216012 (E_RNA) where: Base-Base interactions energy: -895.573 where: short stacking energy: -392.559 Base-Backbone interact. energy: 0.708 local terms energy: -411.350911 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -74.490 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -60.743 tors. eta vs tors. theta energy: -118.085 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1231.649147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.649147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.998062 (E_RNA) where: Base-Base interactions energy: -835.729 where: short stacking energy: -371.477 Base-Backbone interact. energy: -0.671 local terms energy: -395.598331 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -104.594 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1185.255472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.255472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.078758 (E_RNA) where: Base-Base interactions energy: -814.313 where: short stacking energy: -349.211 Base-Backbone interact. energy: -1.174 local terms energy: -370.591814 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -104.769 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: 331 Temperature: 1.150000 Total energy: -1119.100296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.100296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.631532 (E_RNA) where: Base-Base interactions energy: -798.459 where: short stacking energy: -332.272 Base-Backbone interact. energy: -0.579 local terms energy: -320.594140 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -93.461 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1104.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.475021 (E_RNA) where: Base-Base interactions energy: -766.537 where: short stacking energy: -311.504 Base-Backbone interact. energy: -1.280 local terms energy: -337.658163 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -79.552 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -997.091907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.091907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.333229 (E_RNA) where: Base-Base interactions energy: -689.550 where: short stacking energy: -283.076 Base-Backbone interact. energy: -2.416 local terms energy: -305.367488 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -75.915 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -997.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.156293 (E_RNA) where: Base-Base interactions energy: -695.930 where: short stacking energy: -289.992 Base-Backbone interact. energy: 3.269 local terms energy: -305.494739 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -61.413 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -980.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.376541 (E_RNA) where: Base-Base interactions energy: -664.790 where: short stacking energy: -285.484 Base-Backbone interact. energy: -0.232 local terms energy: -317.355147 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -71.415 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1361.473736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.473736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.268198 (E_RNA) where: Base-Base interactions energy: -930.306 where: short stacking energy: -428.751 Base-Backbone interact. energy: -0.618 local terms energy: -431.344393 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -79.531 flat angles C4'-P-C4' energy: -87.045 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -123.614 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1331.000009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.000009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.362968 (E_RNA) where: Base-Base interactions energy: -900.125 where: short stacking energy: -409.888 Base-Backbone interact. energy: 1.457 local terms energy: -432.694319 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -120.359 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1274.805116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.805116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.279786 (E_RNA) where: Base-Base interactions energy: -869.240 where: short stacking energy: -398.433 Base-Backbone interact. energy: -0.606 local terms energy: -405.432933 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -92.071 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -116.187 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1273.751631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.751631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.133491 (E_RNA) where: Base-Base interactions energy: -878.904 where: short stacking energy: -390.268 Base-Backbone interact. energy: 0.488 local terms energy: -395.717975 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -77.651 flat angles C4'-P-C4' energy: -86.385 flat angles P-C4'-P energy: -58.526 tors. eta vs tors. theta energy: -111.068 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1183.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.911968 (E_RNA) where: Base-Base interactions energy: -819.417 where: short stacking energy: -353.593 Base-Backbone interact. energy: 0.295 local terms energy: -364.789848 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -100.525 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1139.822499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.822499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.095752 (E_RNA) where: Base-Base interactions energy: -769.349 where: short stacking energy: -326.350 Base-Backbone interact. energy: -0.809 local terms energy: -369.938127 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -59.244 tors. eta vs tors. theta energy: -99.895 Dist. restrs. and SS energy: 0.273 (S_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: 332 Temperature: 1.200000 Total energy: -1124.343031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.343031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.063297 (E_RNA) where: Base-Base interactions energy: -776.568 where: short stacking energy: -319.518 Base-Backbone interact. energy: -0.626 local terms energy: -347.868948 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -92.812 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -996.127740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.127740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.969475 (E_RNA) where: Base-Base interactions energy: -692.668 where: short stacking energy: -287.912 Base-Backbone interact. energy: 2.575 local terms energy: -306.876539 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -74.295 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1045.455577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.455577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.187345 (E_RNA) where: Base-Base interactions energy: -733.838 where: short stacking energy: -303.191 Base-Backbone interact. energy: -1.668 local terms energy: -310.681430 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -90.474 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: 332 Temperature: 1.350000 Total energy: -946.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.094310 (E_RNA) where: Base-Base interactions energy: -654.474 where: short stacking energy: -264.925 Base-Backbone interact. energy: -0.056 local terms energy: -293.564529 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1363.606050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.606050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.902111 (E_RNA) where: Base-Base interactions energy: -953.151 where: short stacking energy: -424.844 Base-Backbone interact. energy: -0.627 local terms energy: -410.124362 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -83.097 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -124.396 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1310.989705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.989705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.035136 (E_RNA) where: Base-Base interactions energy: -893.206 where: short stacking energy: -411.997 Base-Backbone interact. energy: 1.257 local terms energy: -420.085500 where: bonds (distance) C4'-P energy: -68.688 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -89.184 flat angles P-C4'-P energy: -65.862 tors. eta vs tors. theta energy: -120.907 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1266.728638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.728638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.758354 (E_RNA) where: Base-Base interactions energy: -860.976 where: short stacking energy: -415.775 Base-Backbone interact. energy: -0.071 local terms energy: -406.711326 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -124.265 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1245.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.291302 (E_RNA) where: Base-Base interactions energy: -865.233 where: short stacking energy: -399.180 Base-Backbone interact. energy: -1.221 local terms energy: -379.836799 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -112.944 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1229.620017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.620017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.020879 (E_RNA) where: Base-Base interactions energy: -857.565 where: short stacking energy: -379.597 Base-Backbone interact. energy: -0.627 local terms energy: -371.828491 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -102.594 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1142.618604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.618604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.033825 (E_RNA) where: Base-Base interactions energy: -797.530 where: short stacking energy: -341.639 Base-Backbone interact. energy: 2.127 local terms energy: -347.631020 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -55.460 tors. eta vs tors. theta energy: -99.399 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1094.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.841490 (E_RNA) where: Base-Base interactions energy: -756.017 where: short stacking energy: -323.439 Base-Backbone interact. energy: -0.554 local terms energy: -338.270704 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -75.809 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -993.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.399925 (E_RNA) where: Base-Base interactions energy: -695.658 where: short stacking energy: -298.096 Base-Backbone interact. energy: -1.302 local terms energy: -297.439797 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -61.662 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -975.642624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.642624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.209866 (E_RNA) where: Base-Base interactions energy: -667.155 where: short stacking energy: -289.553 Base-Backbone interact. energy: 0.300 local terms energy: -309.354881 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -78.355 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -958.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.591941 (E_RNA) where: Base-Base interactions energy: -659.906 where: short stacking energy: -270.899 Base-Backbone interact. energy: -0.168 local terms energy: -299.518324 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -67.033 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: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1384.051539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.051539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.014757 (E_RNA) where: Base-Base interactions energy: -954.433 where: short stacking energy: -412.145 Base-Backbone interact. energy: -0.234 local terms energy: -431.347372 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -69.673 tors. eta vs tors. theta energy: -116.146 Dist. restrs. and SS energy: 1.963 (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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1281.075505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.075505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.255409 (E_RNA) where: Base-Base interactions energy: -850.733 where: short stacking energy: -371.288 Base-Backbone interact. energy: -0.255 local terms energy: -430.267972 where: bonds (distance) C4'-P energy: -87.367 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -92.082 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -114.353 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1287.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.805986 (E_RNA) where: Base-Base interactions energy: -877.630 where: short stacking energy: -396.881 Base-Backbone interact. energy: -0.074 local terms energy: -410.101974 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -89.539 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -123.773 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1214.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.095359 (E_RNA) where: Base-Base interactions energy: -843.115 where: short stacking energy: -367.030 Base-Backbone interact. energy: 0.535 local terms energy: -372.515571 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -102.281 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1184.064510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.550527 (E_RNA) where: Base-Base interactions energy: -819.484 where: short stacking energy: -351.502 Base-Backbone interact. energy: -1.274 local terms energy: -363.792851 where: bonds (distance) C4'-P energy: -71.655 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -95.815 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1169.304050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.304050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.425421 (E_RNA) where: Base-Base interactions energy: -812.660 where: short stacking energy: -345.015 Base-Backbone interact. energy: 1.629 local terms energy: -359.394621 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -100.576 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1042.691122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.132343 (E_RNA) where: Base-Base interactions energy: -729.737 where: short stacking energy: -295.754 Base-Backbone interact. energy: -0.167 local terms energy: -313.228352 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -76.576 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1059.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.752797 (E_RNA) where: Base-Base interactions energy: -714.798 where: short stacking energy: -315.257 Base-Backbone interact. energy: -0.461 local terms energy: -345.494226 where: bonds (distance) C4'-P energy: -69.853 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -84.364 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -996.974820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.974820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.941851 (E_RNA) where: Base-Base interactions energy: -677.682 where: short stacking energy: -298.464 Base-Backbone interact. energy: -0.789 local terms energy: -319.471084 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -90.947 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -914.933190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.933190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.858142 (E_RNA) where: Base-Base interactions energy: -638.458 where: short stacking energy: -265.677 Base-Backbone interact. energy: -1.604 local terms energy: -275.795661 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -71.614 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1387.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.896312 (E_RNA) where: Base-Base interactions energy: -952.047 where: short stacking energy: -421.300 Base-Backbone interact. energy: -1.926 local terms energy: -434.923394 where: bonds (distance) C4'-P energy: -72.744 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -92.864 flat angles P-C4'-P energy: -63.334 tors. eta vs tors. theta energy: -127.427 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1324.289887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.289887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.782800 (E_RNA) where: Base-Base interactions energy: -916.027 where: short stacking energy: -390.834 Base-Backbone interact. energy: 0.750 local terms energy: -409.505973 where: bonds (distance) C4'-P energy: -79.826 bonds (distance) P-C4' energy: -71.883 flat angles C4'-P-C4' energy: -86.389 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -115.946 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1279.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.718587 (E_RNA) where: Base-Base interactions energy: -877.607 where: short stacking energy: -385.242 Base-Backbone interact. energy: -0.844 local terms energy: -401.268423 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -90.161 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -108.356 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1238.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.153521 (E_RNA) where: Base-Base interactions energy: -844.882 where: short stacking energy: -382.159 Base-Backbone interact. energy: -0.726 local terms energy: -393.545108 where: bonds (distance) C4'-P energy: -72.909 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -109.148 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1181.320304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.320304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.946405 (E_RNA) where: Base-Base interactions energy: -809.662 where: short stacking energy: -360.093 Base-Backbone interact. energy: -1.579 local terms energy: -370.705030 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -78.059 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -97.297 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1157.927152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.927152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.598101 (E_RNA) where: Base-Base interactions energy: -798.744 where: short stacking energy: -327.113 Base-Backbone interact. energy: -0.701 local terms energy: -360.153505 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -76.970 flat angles P-C4'-P energy: -57.847 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1057.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.816922 (E_RNA) where: Base-Base interactions energy: -710.039 where: short stacking energy: -291.099 Base-Backbone interact. energy: -0.057 local terms energy: -348.721329 where: bonds (distance) C4'-P energy: -79.222 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -77.380 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1024.353847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.353847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.879857 (E_RNA) where: Base-Base interactions energy: -689.728 where: short stacking energy: -291.742 Base-Backbone interact. energy: -0.305 local terms energy: -334.846784 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -78.626 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -980.833053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.833053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.627301 (E_RNA) where: Base-Base interactions energy: -661.165 where: short stacking energy: -271.703 Base-Backbone interact. energy: -1.052 local terms energy: -319.409866 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -79.337 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -918.650691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.650691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.905039 (E_RNA) where: Base-Base interactions energy: -638.704 where: short stacking energy: -256.441 Base-Backbone interact. energy: -0.858 local terms energy: -280.343415 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -65.131 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1386.148098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.148098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.653877 (E_RNA) where: Base-Base interactions energy: -954.163 where: short stacking energy: -429.295 Base-Backbone interact. energy: 2.231 local terms energy: -437.721153 where: bonds (distance) C4'-P energy: -77.906 bonds (distance) P-C4' energy: -74.903 flat angles C4'-P-C4' energy: -87.958 flat angles P-C4'-P energy: -67.145 tors. eta vs tors. theta energy: -129.808 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1340.275889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.275889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.887584 (E_RNA) where: Base-Base interactions energy: -913.340 where: short stacking energy: -413.200 Base-Backbone interact. energy: -0.306 local terms energy: -427.242006 where: bonds (distance) C4'-P energy: -83.283 bonds (distance) P-C4' energy: -78.100 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -65.940 tors. eta vs tors. theta energy: -116.536 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1279.568432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.568432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.795105 (E_RNA) where: Base-Base interactions energy: -878.787 where: short stacking energy: -396.603 Base-Backbone interact. energy: -0.445 local terms energy: -400.563544 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -91.878 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -116.763 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1242.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.618451 (E_RNA) where: Base-Base interactions energy: -836.971 where: short stacking energy: -359.445 Base-Backbone interact. energy: 2.108 local terms energy: -407.755236 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -61.324 tors. eta vs tors. theta energy: -105.615 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1163.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.022841 (E_RNA) where: Base-Base interactions energy: -799.478 where: short stacking energy: -336.635 Base-Backbone interact. energy: 1.570 local terms energy: -366.114793 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -87.907 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1158.393601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.393601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.555118 (E_RNA) where: Base-Base interactions energy: -781.956 where: short stacking energy: -349.976 Base-Backbone interact. energy: -1.096 local terms energy: -376.503322 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -83.210 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1059.060605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.060605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.524609 (E_RNA) where: Base-Base interactions energy: -733.332 where: short stacking energy: -302.083 Base-Backbone interact. energy: -0.692 local terms energy: -325.500884 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -77.700 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1003.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.187769 (E_RNA) where: Base-Base interactions energy: -686.804 where: short stacking energy: -300.208 Base-Backbone interact. energy: 3.303 local terms energy: -320.686764 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -75.264 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -946.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.933709 (E_RNA) where: Base-Base interactions energy: -669.985 where: short stacking energy: -272.062 Base-Backbone interact. energy: -2.791 local terms energy: -275.158547 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -51.380 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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -950.270907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.270907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.168151 (E_RNA) where: Base-Base interactions energy: -655.791 where: short stacking energy: -269.645 Base-Backbone interact. energy: -1.245 local terms energy: -294.132481 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -63.462 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1375.177602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.177602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.883328 (E_RNA) where: Base-Base interactions energy: -936.524 where: short stacking energy: -421.932 Base-Backbone interact. energy: 0.921 local terms energy: -440.280194 where: bonds (distance) C4'-P energy: -82.698 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -91.879 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -127.947 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1314.592756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.592756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.705187 (E_RNA) where: Base-Base interactions energy: -893.183 where: short stacking energy: -391.833 Base-Backbone interact. energy: -2.454 local terms energy: -419.068151 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -71.701 tors. eta vs tors. theta energy: -113.862 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1281.836821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.836821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.222262 (E_RNA) where: Base-Base interactions energy: -886.236 where: short stacking energy: -403.645 Base-Backbone interact. energy: -0.113 local terms energy: -395.873228 where: bonds (distance) C4'-P energy: -80.330 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -117.448 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1261.438188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.438188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.789921 (E_RNA) where: Base-Base interactions energy: -872.753 where: short stacking energy: -384.081 Base-Backbone interact. energy: -0.466 local terms energy: -388.571480 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -117.449 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1157.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.057882 (E_RNA) where: Base-Base interactions energy: -806.457 where: short stacking energy: -346.399 Base-Backbone interact. energy: -0.438 local terms energy: -351.162490 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -93.550 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1135.189355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.189355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.769539 (E_RNA) where: Base-Base interactions energy: -786.787 where: short stacking energy: -345.025 Base-Backbone interact. energy: 0.234 local terms energy: -349.217139 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -54.161 tors. eta vs tors. theta energy: -89.291 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1068.270713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.270713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.058107 (E_RNA) where: Base-Base interactions energy: -749.905 where: short stacking energy: -316.432 Base-Backbone interact. energy: -0.243 local terms energy: -318.909612 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -78.651 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: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -975.549007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.549007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.422155 (E_RNA) where: Base-Base interactions energy: -668.736 where: short stacking energy: -287.374 Base-Backbone interact. energy: 0.430 local terms energy: -309.116090 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -74.681 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -967.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.919133 (E_RNA) where: Base-Base interactions energy: -673.573 where: short stacking energy: -277.734 Base-Backbone interact. energy: -1.475 local terms energy: -292.870440 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -60.145 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -958.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.492248 (E_RNA) where: Base-Base interactions energy: -666.848 where: short stacking energy: -272.635 Base-Backbone interact. energy: -0.324 local terms energy: -294.320056 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1379.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.856831 (E_RNA) where: Base-Base interactions energy: -952.942 where: short stacking energy: -435.643 Base-Backbone interact. energy: -1.173 local terms energy: -425.742156 where: bonds (distance) C4'-P energy: -76.275 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -91.383 flat angles P-C4'-P energy: -57.038 tors. eta vs tors. theta energy: -130.452 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1318.625236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.625236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.911621 (E_RNA) where: Base-Base interactions energy: -917.283 where: short stacking energy: -413.478 Base-Backbone interact. energy: -0.055 local terms energy: -401.573776 where: bonds (distance) C4'-P energy: -81.492 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -121.943 Dist. restrs. and SS energy: 0.286 (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: 338 Temperature: 1.000000 Total energy: -1312.255445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.255445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.675076 (E_RNA) where: Base-Base interactions energy: -892.482 where: short stacking energy: -396.978 Base-Backbone interact. energy: -1.316 local terms energy: -418.876774 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -77.536 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -117.848 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1221.054500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.054500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.558554 (E_RNA) where: Base-Base interactions energy: -858.902 where: short stacking energy: -366.148 Base-Backbone interact. energy: -2.037 local terms energy: -360.619481 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -99.150 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1167.144739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.144739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.004470 (E_RNA) where: Base-Base interactions energy: -797.355 where: short stacking energy: -357.497 Base-Backbone interact. energy: -0.638 local terms energy: -370.012292 where: bonds (distance) C4'-P energy: -74.351 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -59.369 tors. eta vs tors. theta energy: -93.427 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1170.182486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.182486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.504466 (E_RNA) where: Base-Base interactions energy: -826.373 where: short stacking energy: -357.184 Base-Backbone interact. energy: -0.353 local terms energy: -343.778347 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -95.653 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1084.331185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.331185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.250080 (E_RNA) where: Base-Base interactions energy: -732.527 where: short stacking energy: -312.347 Base-Backbone interact. energy: 1.446 local terms energy: -354.169165 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -96.565 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1067.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.373069 (E_RNA) where: Base-Base interactions energy: -746.242 where: short stacking energy: -323.046 Base-Backbone interact. energy: -1.633 local terms energy: -320.497458 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -83.616 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1011.816824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.816824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.304054 (E_RNA) where: Base-Base interactions energy: -702.640 where: short stacking energy: -273.405 Base-Backbone interact. energy: -0.132 local terms energy: -309.531965 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -70.702 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -962.141296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.141296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.817258 (E_RNA) where: Base-Base interactions energy: -667.538 where: short stacking energy: -296.821 Base-Backbone interact. energy: -0.875 local terms energy: -295.404318 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -70.781 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1377.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.195181 (E_RNA) where: Base-Base interactions energy: -934.492 where: short stacking energy: -438.255 Base-Backbone interact. energy: -0.270 local terms energy: -443.433901 where: bonds (distance) C4'-P energy: -74.147 bonds (distance) P-C4' energy: -85.242 flat angles C4'-P-C4' energy: -93.224 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -131.498 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1310.619836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.619836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.964082 (E_RNA) where: Base-Base interactions energy: -894.363 where: short stacking energy: -393.305 Base-Backbone interact. energy: 0.065 local terms energy: -416.666189 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -88.532 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -121.001 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: 339 Temperature: 1.000000 Total energy: -1292.936628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.936628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.552622 (E_RNA) where: Base-Base interactions energy: -886.669 where: short stacking energy: -395.200 Base-Backbone interact. energy: -0.452 local terms energy: -406.431660 where: bonds (distance) C4'-P energy: -71.683 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -116.432 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1214.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.539095 (E_RNA) where: Base-Base interactions energy: -823.151 where: short stacking energy: -370.248 Base-Backbone interact. energy: -3.042 local terms energy: -388.346434 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -63.833 tors. eta vs tors. theta energy: -110.342 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1177.542601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.542601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.406199 (E_RNA) where: Base-Base interactions energy: -798.852 where: short stacking energy: -344.456 Base-Backbone interact. energy: -1.309 local terms energy: -378.245583 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -96.352 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1173.946434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.946434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.821166 (E_RNA) where: Base-Base interactions energy: -801.199 where: short stacking energy: -339.335 Base-Backbone interact. energy: 0.444 local terms energy: -374.065729 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -89.001 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1060.970273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.572332 (E_RNA) where: Base-Base interactions energy: -705.559 where: short stacking energy: -301.158 Base-Backbone interact. energy: -1.725 local terms energy: -354.288607 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -76.380 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -78.433 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: 339 Temperature: 1.250000 Total energy: -1035.917801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.917801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.209114 (E_RNA) where: Base-Base interactions energy: -737.387 where: short stacking energy: -295.141 Base-Backbone interact. energy: -0.801 local terms energy: -298.021502 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -72.719 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -975.171603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.171603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.918840 (E_RNA) where: Base-Base interactions energy: -650.766 where: short stacking energy: -274.704 Base-Backbone interact. energy: -0.427 local terms energy: -324.726191 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -71.072 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -947.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.879869 (E_RNA) where: Base-Base interactions energy: -663.924 where: short stacking energy: -267.245 Base-Backbone interact. energy: -0.567 local terms energy: -284.389339 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -69.026 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1362.856459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.856459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.180869 (E_RNA) where: Base-Base interactions energy: -926.926 where: short stacking energy: -423.379 Base-Backbone interact. energy: -1.530 local terms energy: -434.724783 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -67.389 tors. eta vs tors. theta energy: -130.919 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1307.777195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.777195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.987723 (E_RNA) where: Base-Base interactions energy: -888.456 where: short stacking energy: -388.427 Base-Backbone interact. energy: -1.830 local terms energy: -417.701780 where: bonds (distance) C4'-P energy: -77.996 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -113.059 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1293.742621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.742621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.769412 (E_RNA) where: Base-Base interactions energy: -886.205 where: short stacking energy: -384.754 Base-Backbone interact. energy: -0.786 local terms energy: -407.777837 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -85.921 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -122.373 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1194.696225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.696225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.070866 (E_RNA) where: Base-Base interactions energy: -801.542 where: short stacking energy: -350.297 Base-Backbone interact. energy: -1.568 local terms energy: -391.960820 where: bonds (distance) C4'-P energy: -77.353 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -100.950 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1230.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.347209 (E_RNA) where: Base-Base interactions energy: -846.621 where: short stacking energy: -384.266 Base-Backbone interact. energy: -1.125 local terms energy: -382.601183 where: bonds (distance) C4'-P energy: -76.225 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -85.320 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -107.630 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1176.338992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.338992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.525922 (E_RNA) where: Base-Base interactions energy: -786.549 where: short stacking energy: -328.526 Base-Backbone interact. energy: -0.229 local terms energy: -389.747833 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -99.087 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1057.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.579735 (E_RNA) where: Base-Base interactions energy: -724.237 where: short stacking energy: -295.066 Base-Backbone interact. energy: 0.675 local terms energy: -334.017474 where: bonds (distance) C4'-P energy: -70.183 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -80.102 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1013.276616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.276616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.477086 (E_RNA) where: Base-Base interactions energy: -699.834 where: short stacking energy: -290.767 Base-Backbone interact. energy: 1.011 local terms energy: -315.653359 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -68.503 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1003.203473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.203473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.068615 (E_RNA) where: Base-Base interactions energy: -725.100 where: short stacking energy: -294.570 Base-Backbone interact. energy: 1.190 local terms energy: -280.158781 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -66.657 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -965.678179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.678179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.831406 (E_RNA) where: Base-Base interactions energy: -688.115 where: short stacking energy: -283.901 Base-Backbone interact. energy: 0.693 local terms energy: -279.410014 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -58.617 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1362.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.364170 (E_RNA) where: Base-Base interactions energy: -920.564 where: short stacking energy: -432.708 Base-Backbone interact. energy: 1.182 local terms energy: -443.982212 where: bonds (distance) C4'-P energy: -79.258 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -65.948 tors. eta vs tors. theta energy: -126.903 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1338.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.792810 (E_RNA) where: Base-Base interactions energy: -937.776 where: short stacking energy: -411.676 Base-Backbone interact. energy: -0.522 local terms energy: -401.494927 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -75.534 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -119.369 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1286.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.810824 (E_RNA) where: Base-Base interactions energy: -871.405 where: short stacking energy: -384.034 Base-Backbone interact. energy: 1.254 local terms energy: -416.659800 where: bonds (distance) C4'-P energy: -78.574 bonds (distance) P-C4' energy: -78.685 flat angles C4'-P-C4' energy: -90.774 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -114.302 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1244.407883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.407883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.083450 (E_RNA) where: Base-Base interactions energy: -870.990 where: short stacking energy: -378.014 Base-Backbone interact. energy: 2.057 local terms energy: -376.151307 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -109.367 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1137.481161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.481161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.746698 (E_RNA) where: Base-Base interactions energy: -788.734 where: short stacking energy: -330.011 Base-Backbone interact. energy: -0.959 local terms energy: -348.053926 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -57.504 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1138.688407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.688407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.313684 (E_RNA) where: Base-Base interactions energy: -797.180 where: short stacking energy: -339.934 Base-Backbone interact. energy: 1.543 local terms energy: -343.677058 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -53.869 tors. eta vs tors. theta energy: -90.311 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1042.052336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.052336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.792264 (E_RNA) where: Base-Base interactions energy: -703.961 where: short stacking energy: -295.757 Base-Backbone interact. energy: -0.937 local terms energy: -337.893541 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -73.995 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -998.292617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.292617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.333460 (E_RNA) where: Base-Base interactions energy: -678.224 where: short stacking energy: -282.657 Base-Backbone interact. energy: -1.651 local terms energy: -319.458340 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -68.708 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -70.014 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1017.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.297787 (E_RNA) where: Base-Base interactions energy: -700.896 where: short stacking energy: -295.675 Base-Backbone interact. energy: -1.514 local terms energy: -316.888319 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -74.219 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -83.638 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -936.181385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.181385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.107265 (E_RNA) where: Base-Base interactions energy: -649.284 where: short stacking energy: -270.734 Base-Backbone interact. energy: -0.784 local terms energy: -287.038729 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -68.243 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1351.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.188187 (E_RNA) where: Base-Base interactions energy: -931.242 where: short stacking energy: -445.807 Base-Backbone interact. energy: 1.081 local terms energy: -423.027134 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -86.206 flat angles P-C4'-P energy: -61.842 tors. eta vs tors. theta energy: -128.893 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1321.455242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.770919 (E_RNA) where: Base-Base interactions energy: -897.110 where: short stacking energy: -402.520 Base-Backbone interact. energy: 0.632 local terms energy: -426.292895 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -78.119 flat angles C4'-P-C4' energy: -95.216 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -124.627 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1267.820322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.820322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.106949 (E_RNA) where: Base-Base interactions energy: -880.097 where: short stacking energy: -387.020 Base-Backbone interact. energy: -1.582 local terms energy: -386.428303 where: bonds (distance) C4'-P energy: -62.717 bonds (distance) P-C4' energy: -78.242 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -109.781 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1221.777414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.262228 (E_RNA) where: Base-Base interactions energy: -848.717 where: short stacking energy: -368.186 Base-Backbone interact. energy: -1.731 local terms energy: -371.813848 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -83.411 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -102.260 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1164.878541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.878541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.285665 (E_RNA) where: Base-Base interactions energy: -809.763 where: short stacking energy: -351.067 Base-Backbone interact. energy: 0.260 local terms energy: -355.782323 where: bonds (distance) C4'-P energy: -68.758 bonds (distance) P-C4' energy: -63.838 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -98.593 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1144.876309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.876309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.500564 (E_RNA) where: Base-Base interactions energy: -778.807 where: short stacking energy: -327.087 Base-Backbone interact. energy: -0.608 local terms energy: -366.085736 where: bonds (distance) C4'-P energy: -73.222 bonds (distance) P-C4' energy: -79.608 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -89.420 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1014.237146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.237146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.126162 (E_RNA) where: Base-Base interactions energy: -680.933 where: short stacking energy: -288.095 Base-Backbone interact. energy: 0.619 local terms energy: -334.812979 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -75.644 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1054.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.710503 (E_RNA) where: Base-Base interactions energy: -759.668 where: short stacking energy: -312.524 Base-Backbone interact. energy: -0.047 local terms energy: -295.995536 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -994.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.172236 (E_RNA) where: Base-Base interactions energy: -676.390 where: short stacking energy: -278.826 Base-Backbone interact. energy: -0.299 local terms energy: -318.483183 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -78.866 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -926.070622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.070622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.420115 (E_RNA) where: Base-Base interactions energy: -646.609 where: short stacking energy: -262.745 Base-Backbone interact. energy: 0.965 local terms energy: -280.775382 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -58.170 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1355.906696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.906696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.017422 (E_RNA) where: Base-Base interactions energy: -914.834 where: short stacking energy: -418.885 Base-Backbone interact. energy: -0.191 local terms energy: -441.992832 where: bonds (distance) C4'-P energy: -74.661 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -95.623 flat angles P-C4'-P energy: -74.095 tors. eta vs tors. theta energy: -125.495 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1277.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.100075 (E_RNA) where: Base-Base interactions energy: -880.285 where: short stacking energy: -389.697 Base-Backbone interact. energy: -1.468 local terms energy: -396.347585 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -83.036 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -114.572 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1263.306590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.306590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.485400 (E_RNA) where: Base-Base interactions energy: -875.306 where: short stacking energy: -375.468 Base-Backbone interact. energy: -0.556 local terms energy: -388.624233 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -78.904 flat angles C4'-P-C4' energy: -79.112 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -105.786 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1237.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.561261 (E_RNA) where: Base-Base interactions energy: -878.807 where: short stacking energy: -386.452 Base-Backbone interact. energy: -0.550 local terms energy: -359.204738 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -73.715 flat angles C4'-P-C4' energy: -83.943 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -109.178 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1172.776873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.776873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.194419 (E_RNA) where: Base-Base interactions energy: -795.668 where: short stacking energy: -345.528 Base-Backbone interact. energy: -0.624 local terms energy: -376.902007 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -75.309 flat angles C4'-P-C4' energy: -80.523 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -102.692 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1149.276279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.276279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.959300 (E_RNA) where: Base-Base interactions energy: -793.863 where: short stacking energy: -337.375 Base-Backbone interact. energy: 0.196 local terms energy: -356.292031 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -96.215 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1051.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.871934 (E_RNA) where: Base-Base interactions energy: -712.037 where: short stacking energy: -303.321 Base-Backbone interact. energy: -0.657 local terms energy: -339.177815 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1040.397145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.397145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.714321 (E_RNA) where: Base-Base interactions energy: -711.419 where: short stacking energy: -297.281 Base-Backbone interact. energy: 1.697 local terms energy: -330.992929 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -75.048 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: 343 Temperature: 1.300000 Total energy: -962.643031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.643031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.528771 (E_RNA) where: Base-Base interactions energy: -673.025 where: short stacking energy: -275.000 Base-Backbone interact. energy: 3.766 local terms energy: -294.268850 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -69.638 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -62.145 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -927.231220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.231220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.458381 (E_RNA) where: Base-Base interactions energy: -625.979 where: short stacking energy: -237.659 Base-Backbone interact. energy: 4.792 local terms energy: -307.271441 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -72.638 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -54.754 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: 344 Temperature: 0.900000 Total energy: -1336.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.040857 (E_RNA) where: Base-Base interactions energy: -919.556 where: short stacking energy: -412.338 Base-Backbone interact. energy: -2.610 local terms energy: -414.875065 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -122.493 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1325.095000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.453346 (E_RNA) where: Base-Base interactions energy: -897.871 where: short stacking energy: -414.566 Base-Backbone interact. energy: 1.785 local terms energy: -429.367854 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -83.710 flat angles C4'-P-C4' energy: -90.317 flat angles P-C4'-P energy: -61.719 tors. eta vs tors. theta energy: -117.814 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1295.200212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.200212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.299472 (E_RNA) where: Base-Base interactions energy: -902.054 where: short stacking energy: -407.750 Base-Backbone interact. energy: -0.513 local terms energy: -394.732629 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -88.486 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1257.842779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.842779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.171128 (E_RNA) where: Base-Base interactions energy: -870.843 where: short stacking energy: -375.700 Base-Backbone interact. energy: -1.881 local terms energy: -385.447098 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -82.846 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -107.501 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1145.363240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.363240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.439601 (E_RNA) where: Base-Base interactions energy: -784.686 where: short stacking energy: -346.176 Base-Backbone interact. energy: -1.930 local terms energy: -359.823679 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -98.728 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1149.696674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.696674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.774924 (E_RNA) where: Base-Base interactions energy: -783.628 where: short stacking energy: -333.093 Base-Backbone interact. energy: -0.856 local terms energy: -366.291451 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1085.538360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.538360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.128111 (E_RNA) where: Base-Base interactions energy: -731.045 where: short stacking energy: -312.623 Base-Backbone interact. energy: 0.156 local terms energy: -355.238987 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -79.417 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -90.668 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -980.160420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.160420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.455541 (E_RNA) where: Base-Base interactions energy: -689.169 where: short stacking energy: -273.827 Base-Backbone interact. energy: -1.337 local terms energy: -290.950471 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -65.397 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -982.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.936948 (E_RNA) where: Base-Base interactions energy: -670.652 where: short stacking energy: -278.307 Base-Backbone interact. energy: -0.430 local terms energy: -312.855008 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -63.591 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -931.623809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.623809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.484816 (E_RNA) where: Base-Base interactions energy: -630.097 where: short stacking energy: -267.465 Base-Backbone interact. energy: 1.756 local terms energy: -304.144363 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -59.972 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1367.102156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.102156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.337704 (E_RNA) where: Base-Base interactions energy: -933.062 where: short stacking energy: -430.284 Base-Backbone interact. energy: -1.046 local terms energy: -433.229770 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -90.508 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -126.574 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1342.289196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.289196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.699813 (E_RNA) where: Base-Base interactions energy: -909.762 where: short stacking energy: -421.568 Base-Backbone interact. energy: 0.911 local terms energy: -433.849064 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -76.552 flat angles C4'-P-C4' energy: -95.975 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -133.058 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1297.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.230092 (E_RNA) where: Base-Base interactions energy: -908.386 where: short stacking energy: -384.638 Base-Backbone interact. energy: -1.799 local terms energy: -389.044707 where: bonds (distance) C4'-P energy: -73.656 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -84.335 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -100.926 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1232.546362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.546362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.952549 (E_RNA) where: Base-Base interactions energy: -842.199 where: short stacking energy: -357.627 Base-Backbone interact. energy: -1.056 local terms energy: -389.697026 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -87.253 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -62.636 tors. eta vs tors. theta energy: -97.133 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: 345 Temperature: 1.100000 Total energy: -1182.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.125116 (E_RNA) where: Base-Base interactions energy: -823.068 where: short stacking energy: -356.121 Base-Backbone interact. energy: -0.695 local terms energy: -359.361605 where: bonds (distance) C4'-P energy: -66.673 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -99.083 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1126.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.750433 (E_RNA) where: Base-Base interactions energy: -770.021 where: short stacking energy: -315.281 Base-Backbone interact. energy: 1.971 local terms energy: -358.700804 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -90.440 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1055.514788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.514788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.224771 (E_RNA) where: Base-Base interactions energy: -717.623 where: short stacking energy: -305.062 Base-Backbone interact. energy: -1.601 local terms energy: -337.000784 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -82.703 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1019.421027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.421027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.171509 (E_RNA) where: Base-Base interactions energy: -708.723 where: short stacking energy: -294.895 Base-Backbone interact. energy: 2.942 local terms energy: -314.390090 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -68.818 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -963.809994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.809994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.235221 (E_RNA) where: Base-Base interactions energy: -660.209 where: short stacking energy: -263.749 Base-Backbone interact. energy: 1.092 local terms energy: -305.118924 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -63.538 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -951.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.978677 (E_RNA) where: Base-Base interactions energy: -646.629 where: short stacking energy: -268.356 Base-Backbone interact. energy: 0.118 local terms energy: -305.467912 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -64.244 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1335.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.819550 (E_RNA) where: Base-Base interactions energy: -906.535 where: short stacking energy: -410.860 Base-Backbone interact. energy: -0.108 local terms energy: -429.176138 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -86.074 flat angles C4'-P-C4' energy: -87.289 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -122.859 Dist. restrs. and SS energy: 0.130 (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: 346 Temperature: 0.950000 Total energy: -1345.186759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.186759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.520702 (E_RNA) where: Base-Base interactions energy: -914.989 where: short stacking energy: -412.405 Base-Backbone interact. energy: -0.837 local terms energy: -429.694523 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -88.949 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -129.087 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1310.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.504945 (E_RNA) where: Base-Base interactions energy: -896.968 where: short stacking energy: -380.646 Base-Backbone interact. energy: -1.639 local terms energy: -413.897487 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -78.949 flat angles C4'-P-C4' energy: -90.452 flat angles P-C4'-P energy: -61.472 tors. eta vs tors. theta energy: -113.642 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1226.976521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.976521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.398613 (E_RNA) where: Base-Base interactions energy: -854.699 where: short stacking energy: -368.266 Base-Backbone interact. energy: -0.484 local terms energy: -372.215275 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -109.602 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1169.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.950281 (E_RNA) where: Base-Base interactions energy: -784.384 where: short stacking energy: -332.803 Base-Backbone interact. energy: -1.926 local terms energy: -384.639662 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -89.927 flat angles P-C4'-P energy: -55.321 tors. eta vs tors. theta energy: -110.063 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1159.339628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.339628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.228636 (E_RNA) where: Base-Base interactions energy: -790.679 where: short stacking energy: -344.212 Base-Backbone interact. energy: -1.305 local terms energy: -368.245067 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -105.201 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: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1074.950782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.844883 (E_RNA) where: Base-Base interactions energy: -720.228 where: short stacking energy: -308.482 Base-Backbone interact. energy: -0.207 local terms energy: -355.409283 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -69.145 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -87.869 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: 346 Temperature: 1.250000 Total energy: -1050.570142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.570142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.209582 (E_RNA) where: Base-Base interactions energy: -723.323 where: short stacking energy: -307.520 Base-Backbone interact. energy: -0.716 local terms energy: -327.169762 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -76.466 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -83.505 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -941.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.622931 (E_RNA) where: Base-Base interactions energy: -672.672 where: short stacking energy: -279.269 Base-Backbone interact. energy: -2.336 local terms energy: -267.614855 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -56.398 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -942.340961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.340961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.858360 (E_RNA) where: Base-Base interactions energy: -671.013 where: short stacking energy: -265.143 Base-Backbone interact. energy: 1.951 local terms energy: -273.796947 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -55.932 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1369.382391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.382391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.822941 (E_RNA) where: Base-Base interactions energy: -935.418 where: short stacking energy: -433.874 Base-Backbone interact. energy: -0.441 local terms energy: -433.963849 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -86.854 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: -131.035 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1299.872532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.872532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.250321 (E_RNA) where: Base-Base interactions energy: -915.063 where: short stacking energy: -388.140 Base-Backbone interact. energy: -0.620 local terms energy: -387.568172 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -75.263 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -110.575 Dist. restrs. and SS energy: 3.378 (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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1252.836759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.836759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.252175 (E_RNA) where: Base-Base interactions energy: -862.613 where: short stacking energy: -384.199 Base-Backbone interact. energy: -1.281 local terms energy: -389.358067 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -76.092 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -110.550 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1241.069819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.069819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.415254 (E_RNA) where: Base-Base interactions energy: -877.733 where: short stacking energy: -397.734 Base-Backbone interact. energy: -0.676 local terms energy: -363.006272 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -109.869 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1163.765687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.765687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.295850 (E_RNA) where: Base-Base interactions energy: -812.403 where: short stacking energy: -341.177 Base-Backbone interact. energy: -1.186 local terms energy: -350.707178 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -90.163 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1171.460718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.460718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.987024 (E_RNA) where: Base-Base interactions energy: -799.431 where: short stacking energy: -359.318 Base-Backbone interact. energy: 0.744 local terms energy: -373.300538 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -101.808 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1054.496483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.496483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.223421 (E_RNA) where: Base-Base interactions energy: -733.354 where: short stacking energy: -304.646 Base-Backbone interact. energy: 2.512 local terms energy: -324.381000 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -68.349 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -69.349 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -998.616028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.616028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.977907 (E_RNA) where: Base-Base interactions energy: -696.178 where: short stacking energy: -280.982 Base-Backbone interact. energy: -1.372 local terms energy: -301.428151 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -70.877 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -60.082 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1027.777229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.777229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.630190 (E_RNA) where: Base-Base interactions energy: -704.444 where: short stacking energy: -300.497 Base-Backbone interact. energy: -0.831 local terms energy: -323.355589 where: bonds (distance) C4'-P energy: -68.564 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -85.416 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -987.547327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.547327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.833832 (E_RNA) where: Base-Base interactions energy: -692.217 where: short stacking energy: -276.269 Base-Backbone interact. energy: -0.902 local terms energy: -294.715049 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -65.453 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1360.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.389080 (E_RNA) where: Base-Base interactions energy: -945.324 where: short stacking energy: -444.770 Base-Backbone interact. energy: -2.045 local terms energy: -413.020074 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -93.895 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -120.225 Dist. restrs. and SS energy: 0.104 (S_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: 348 Temperature: 0.950000 Total energy: -1321.213636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.213636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.328085 (E_RNA) where: Base-Base interactions energy: -924.421 where: short stacking energy: -414.763 Base-Backbone interact. energy: 1.475 local terms energy: -401.382750 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -114.340 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1235.413514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.413514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.764773 (E_RNA) where: Base-Base interactions energy: -858.318 where: short stacking energy: -382.602 Base-Backbone interact. energy: -0.399 local terms energy: -377.047675 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -80.741 flat angles P-C4'-P energy: -56.917 tors. eta vs tors. theta energy: -107.337 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: 348 Temperature: 1.050000 Total energy: -1232.658854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.658854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.190918 (E_RNA) where: Base-Base interactions energy: -860.863 where: short stacking energy: -385.639 Base-Backbone interact. energy: 0.326 local terms energy: -372.653705 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -110.159 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1203.307613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.307613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.020775 (E_RNA) where: Base-Base interactions energy: -836.335 where: short stacking energy: -374.874 Base-Backbone interact. energy: -1.057 local terms energy: -366.628763 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -104.997 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1150.528091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.528091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.043964 (E_RNA) where: Base-Base interactions energy: -793.040 where: short stacking energy: -346.671 Base-Backbone interact. energy: 1.309 local terms energy: -359.313193 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -101.885 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1049.194250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.194250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.189676 (E_RNA) where: Base-Base interactions energy: -720.166 where: short stacking energy: -307.695 Base-Backbone interact. energy: -0.485 local terms energy: -329.538415 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -77.974 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1027.023988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.023988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.854902 (E_RNA) where: Base-Base interactions energy: -714.031 where: short stacking energy: -285.249 Base-Backbone interact. energy: -0.298 local terms energy: -313.526716 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -79.956 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -964.491603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.491603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.973803 (E_RNA) where: Base-Base interactions energy: -652.131 where: short stacking energy: -262.553 Base-Backbone interact. energy: 0.042 local terms energy: -312.884874 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -75.930 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -54.987 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -945.440843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.440843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.482197 (E_RNA) where: Base-Base interactions energy: -656.570 where: short stacking energy: -273.985 Base-Backbone interact. energy: -0.611 local terms energy: -289.300952 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -77.450 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -53.573 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1347.749112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.749112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.136100 (E_RNA) where: Base-Base interactions energy: -916.501 where: short stacking energy: -403.345 Base-Backbone interact. energy: -0.364 local terms energy: -431.271184 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -72.429 tors. eta vs tors. theta energy: -121.734 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1334.427175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.427175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.760887 (E_RNA) where: Base-Base interactions energy: -912.749 where: short stacking energy: -398.109 Base-Backbone interact. energy: -0.420 local terms energy: -421.591594 where: bonds (distance) C4'-P energy: -76.939 bonds (distance) P-C4' energy: -79.221 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -118.016 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1246.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.532486 (E_RNA) where: Base-Base interactions energy: -861.011 where: short stacking energy: -367.337 Base-Backbone interact. energy: -0.335 local terms energy: -385.186936 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -82.874 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -107.072 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1248.455474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.455474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.971901 (E_RNA) where: Base-Base interactions energy: -848.810 where: short stacking energy: -372.305 Base-Backbone interact. energy: -0.002 local terms energy: -400.160483 where: bonds (distance) C4'-P energy: -79.258 bonds (distance) P-C4' energy: -68.997 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -108.458 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1193.684731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.684731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.309559 (E_RNA) where: Base-Base interactions energy: -810.008 where: short stacking energy: -345.175 Base-Backbone interact. energy: -1.878 local terms energy: -382.424207 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -71.767 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -107.226 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1184.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.625778 (E_RNA) where: Base-Base interactions energy: -807.540 where: short stacking energy: -343.326 Base-Backbone interact. energy: -0.959 local terms energy: -376.126896 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -93.897 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -95.545 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1041.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.376661 (E_RNA) where: Base-Base interactions energy: -713.158 where: short stacking energy: -290.919 Base-Backbone interact. energy: -0.865 local terms energy: -327.353760 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -76.456 Dist. restrs. and SS energy: 0.183 (S_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: 349 Temperature: 1.250000 Total energy: -1015.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.885502 (E_RNA) where: Base-Base interactions energy: -677.307 where: short stacking energy: -292.972 Base-Backbone interact. energy: -1.631 local terms energy: -337.946751 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -89.050 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -984.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.226260 (E_RNA) where: Base-Base interactions energy: -682.319 where: short stacking energy: -294.175 Base-Backbone interact. energy: 2.705 local terms energy: -305.612672 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -78.057 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -935.645628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.645628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.352470 (E_RNA) where: Base-Base interactions energy: -635.022 where: short stacking energy: -270.417 Base-Backbone interact. energy: -1.226 local terms energy: -300.104033 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -62.986 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1361.567142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.567142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.504239 (E_RNA) where: Base-Base interactions energy: -943.833 where: short stacking energy: -423.243 Base-Backbone interact. energy: -0.051 local terms energy: -418.620188 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -92.730 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -124.956 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1337.915002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.915002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.819606 (E_RNA) where: Base-Base interactions energy: -939.301 where: short stacking energy: -429.282 Base-Backbone interact. energy: -0.982 local terms energy: -398.536748 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -89.511 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -120.371 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1299.573330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.573330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.832954 (E_RNA) where: Base-Base interactions energy: -880.387 where: short stacking energy: -396.891 Base-Backbone interact. energy: 0.090 local terms energy: -419.535916 where: bonds (distance) C4'-P energy: -75.399 bonds (distance) P-C4' energy: -71.941 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -122.809 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: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1230.726387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.726387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.945496 (E_RNA) where: Base-Base interactions energy: -836.549 where: short stacking energy: -368.113 Base-Backbone interact. energy: -1.071 local terms energy: -393.324877 where: bonds (distance) C4'-P energy: -75.514 bonds (distance) P-C4' energy: -75.324 flat angles C4'-P-C4' energy: -84.224 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -109.582 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1182.439151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.439151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.733017 (E_RNA) where: Base-Base interactions energy: -814.764 where: short stacking energy: -351.076 Base-Backbone interact. energy: -0.766 local terms energy: -367.202264 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -99.075 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1172.049262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.049262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.446868 (E_RNA) where: Base-Base interactions energy: -804.725 where: short stacking energy: -332.028 Base-Backbone interact. energy: -2.848 local terms energy: -364.873868 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -101.442 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1013.316081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.316081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.783072 (E_RNA) where: Base-Base interactions energy: -698.130 where: short stacking energy: -303.227 Base-Backbone interact. energy: -0.898 local terms energy: -314.755500 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -73.747 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1017.313469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.313469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.833594 (E_RNA) where: Base-Base interactions energy: -705.258 where: short stacking energy: -294.416 Base-Backbone interact. energy: 8.618 local terms energy: -321.193379 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -74.399 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -954.361642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.361642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.438268 (E_RNA) where: Base-Base interactions energy: -650.431 where: short stacking energy: -269.265 Base-Backbone interact. energy: -1.426 local terms energy: -303.581708 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -66.314 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -982.264615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.264615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.013989 (E_RNA) where: Base-Base interactions energy: -666.519 where: short stacking energy: -302.935 Base-Backbone interact. energy: 0.443 local terms energy: -317.937514 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -81.213 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1388.885984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.885984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.291654 (E_RNA) where: Base-Base interactions energy: -967.004 where: short stacking energy: -439.252 Base-Backbone interact. energy: 0.622 local terms energy: -423.909279 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -69.792 tors. eta vs tors. theta energy: -132.302 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1336.797435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.797435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.898037 (E_RNA) where: Base-Base interactions energy: -926.432 where: short stacking energy: -395.724 Base-Backbone interact. energy: -1.583 local terms energy: -409.882764 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -80.151 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -123.642 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: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1313.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.788775 (E_RNA) where: Base-Base interactions energy: -899.142 where: short stacking energy: -420.007 Base-Backbone interact. energy: -0.491 local terms energy: -414.156015 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -129.360 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1198.689412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.689412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.312731 (E_RNA) where: Base-Base interactions energy: -821.477 where: short stacking energy: -356.761 Base-Backbone interact. energy: -0.753 local terms energy: -377.083250 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -100.654 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1208.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.067418 (E_RNA) where: Base-Base interactions energy: -823.369 where: short stacking energy: -358.593 Base-Backbone interact. energy: -3.599 local terms energy: -382.098787 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -73.996 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -55.331 tors. eta vs tors. theta energy: -111.813 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1154.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.784901 (E_RNA) where: Base-Base interactions energy: -779.362 where: short stacking energy: -339.579 Base-Backbone interact. energy: 0.059 local terms energy: -375.482724 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -98.791 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1022.732707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.732707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.600391 (E_RNA) where: Base-Base interactions energy: -709.801 where: short stacking energy: -290.782 Base-Backbone interact. energy: -0.873 local terms energy: -312.926959 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -72.485 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1009.470670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.969635 (E_RNA) where: Base-Base interactions energy: -723.407 where: short stacking energy: -311.086 Base-Backbone interact. energy: -1.281 local terms energy: -285.281598 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -72.642 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -959.015344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.015344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.878753 (E_RNA) where: Base-Base interactions energy: -670.543 where: short stacking energy: -291.794 Base-Backbone interact. energy: -0.205 local terms energy: -289.131339 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -80.867 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -952.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.473931 (E_RNA) where: Base-Base interactions energy: -639.032 where: short stacking energy: -264.266 Base-Backbone interact. energy: -0.919 local terms energy: -313.523146 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -63.712 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1375.670907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.670907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.281616 (E_RNA) where: Base-Base interactions energy: -940.413 where: short stacking energy: -428.506 Base-Backbone interact. energy: 0.663 local terms energy: -436.531322 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -94.654 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -127.760 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1344.987404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.191320 (E_RNA) where: Base-Base interactions energy: -933.262 where: short stacking energy: -399.334 Base-Backbone interact. energy: -0.504 local terms energy: -411.425322 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -84.115 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -118.791 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1299.865981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.188935 (E_RNA) where: Base-Base interactions energy: -887.183 where: short stacking energy: -400.177 Base-Backbone interact. energy: -1.084 local terms energy: -411.922402 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -86.438 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -126.669 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1210.906476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.906476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.698135 (E_RNA) where: Base-Base interactions energy: -808.384 where: short stacking energy: -352.748 Base-Backbone interact. energy: -0.901 local terms energy: -402.412889 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -89.204 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -109.282 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1219.605144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.605144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.555252 (E_RNA) where: Base-Base interactions energy: -839.276 where: short stacking energy: -370.045 Base-Backbone interact. energy: 0.305 local terms energy: -381.584419 where: bonds (distance) C4'-P energy: -73.294 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -88.595 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -103.745 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1176.089579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.089579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.914167 (E_RNA) where: Base-Base interactions energy: -818.511 where: short stacking energy: -341.103 Base-Backbone interact. energy: -0.401 local terms energy: -358.002042 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -102.258 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1004.935032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.935032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.136288 (E_RNA) where: Base-Base interactions energy: -685.733 where: short stacking energy: -291.730 Base-Backbone interact. energy: -0.489 local terms energy: -319.914470 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -71.444 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -993.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.089924 (E_RNA) where: Base-Base interactions energy: -686.086 where: short stacking energy: -285.497 Base-Backbone interact. energy: 0.752 local terms energy: -308.755725 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -70.555 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -963.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.176564 (E_RNA) where: Base-Base interactions energy: -665.862 where: short stacking energy: -278.150 Base-Backbone interact. energy: -0.634 local terms energy: -299.680433 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 2.367 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -978.640275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.640275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.262376 (E_RNA) where: Base-Base interactions energy: -674.979 where: short stacking energy: -302.606 Base-Backbone interact. energy: -1.459 local terms energy: -302.824918 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -72.232 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -78.347 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1364.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.096108 (E_RNA) where: Base-Base interactions energy: -945.496 where: short stacking energy: -437.434 Base-Backbone interact. energy: 0.650 local terms energy: -420.250534 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -86.070 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -130.372 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1320.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.951977 (E_RNA) where: Base-Base interactions energy: -890.541 where: short stacking energy: -415.508 Base-Backbone interact. energy: -0.464 local terms energy: -429.946917 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -124.662 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1323.996194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.996194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.440311 (E_RNA) where: Base-Base interactions energy: -904.228 where: short stacking energy: -395.632 Base-Backbone interact. energy: -1.315 local terms energy: -418.896809 where: bonds (distance) C4'-P energy: -80.728 bonds (distance) P-C4' energy: -75.199 flat angles C4'-P-C4' energy: -81.107 flat angles P-C4'-P energy: -60.777 tors. eta vs tors. theta energy: -121.086 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1218.294349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.294349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.531860 (E_RNA) where: Base-Base interactions energy: -843.021 where: short stacking energy: -375.894 Base-Backbone interact. energy: -0.224 local terms energy: -375.286933 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -87.955 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -95.877 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1200.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.026464 (E_RNA) where: Base-Base interactions energy: -828.348 where: short stacking energy: -364.876 Base-Backbone interact. energy: -2.786 local terms energy: -369.891757 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -85.322 flat angles P-C4'-P energy: -52.346 tors. eta vs tors. theta energy: -102.042 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1162.940654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.940654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.898272 (E_RNA) where: Base-Base interactions energy: -787.613 where: short stacking energy: -332.702 Base-Backbone interact. energy: -1.700 local terms energy: -374.586044 where: bonds (distance) C4'-P energy: -70.750 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -101.162 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1035.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.356070 (E_RNA) where: Base-Base interactions energy: -697.901 where: short stacking energy: -294.504 Base-Backbone interact. energy: 0.796 local terms energy: -339.250412 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -69.985 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1016.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.684583 (E_RNA) where: Base-Base interactions energy: -679.529 where: short stacking energy: -274.239 Base-Backbone interact. energy: -1.199 local terms energy: -335.957033 where: bonds (distance) C4'-P energy: -72.074 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -73.748 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -979.687773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.687773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.086838 (E_RNA) where: Base-Base interactions energy: -671.569 where: short stacking energy: -295.833 Base-Backbone interact. energy: -1.794 local terms energy: -306.724186 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -76.101 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -953.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.529505 (E_RNA) where: Base-Base interactions energy: -680.160 where: short stacking energy: -277.133 Base-Backbone interact. energy: 1.300 local terms energy: -275.669459 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -66.881 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1380.266263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.266263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.498154 (E_RNA) where: Base-Base interactions energy: -948.042 where: short stacking energy: -447.099 Base-Backbone interact. energy: -0.527 local terms energy: -431.928833 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -132.138 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: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1314.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.992583 (E_RNA) where: Base-Base interactions energy: -904.419 where: short stacking energy: -405.503 Base-Backbone interact. energy: -1.385 local terms energy: -409.188255 where: bonds (distance) C4'-P energy: -68.905 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -126.363 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1279.631813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.631813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.681114 (E_RNA) where: Base-Base interactions energy: -877.574 where: short stacking energy: -373.402 Base-Backbone interact. energy: -0.069 local terms energy: -403.037796 where: bonds (distance) C4'-P energy: -74.457 bonds (distance) P-C4' energy: -76.776 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -117.843 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1209.603665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.603665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.778440 (E_RNA) where: Base-Base interactions energy: -843.698 where: short stacking energy: -372.142 Base-Backbone interact. energy: 0.114 local terms energy: -366.193664 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -105.327 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1202.174627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.174627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.499339 (E_RNA) where: Base-Base interactions energy: -836.873 where: short stacking energy: -370.429 Base-Backbone interact. energy: 0.017 local terms energy: -365.643354 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -76.846 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -106.359 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1137.905731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.473244 (E_RNA) where: Base-Base interactions energy: -789.194 where: short stacking energy: -336.060 Base-Backbone interact. energy: -1.399 local terms energy: -347.880430 where: bonds (distance) C4'-P energy: -73.820 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -90.283 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: 354 Temperature: 1.200000 Total energy: -1103.251986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.251986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.004932 (E_RNA) where: Base-Base interactions energy: -765.207 where: short stacking energy: -319.963 Base-Backbone interact. energy: 1.369 local terms energy: -340.167481 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -89.404 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1030.267628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.267628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.143253 (E_RNA) where: Base-Base interactions energy: -712.730 where: short stacking energy: -297.720 Base-Backbone interact. energy: -1.411 local terms energy: -317.001395 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -72.574 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -948.295199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.295199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.706167 (E_RNA) where: Base-Base interactions energy: -652.003 where: short stacking energy: -254.804 Base-Backbone interact. energy: -0.705 local terms energy: -295.998102 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -62.100 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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -979.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.807393 (E_RNA) where: Base-Base interactions energy: -680.899 where: short stacking energy: -285.249 Base-Backbone interact. energy: 0.035 local terms energy: -299.943838 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -74.655 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1359.619859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.619859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.108107 (E_RNA) where: Base-Base interactions energy: -939.995 where: short stacking energy: -440.615 Base-Backbone interact. energy: 0.904 local terms energy: -421.016486 where: bonds (distance) C4'-P energy: -63.957 bonds (distance) P-C4' energy: -75.319 flat angles C4'-P-C4' energy: -86.838 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -128.936 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1312.623358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.623358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.946035 (E_RNA) where: Base-Base interactions energy: -902.248 where: short stacking energy: -395.316 Base-Backbone interact. energy: -3.005 local terms energy: -407.692702 where: bonds (distance) C4'-P energy: -75.730 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -117.464 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1286.807791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.807791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.754357 (E_RNA) where: Base-Base interactions energy: -876.510 where: short stacking energy: -382.971 Base-Backbone interact. energy: -0.229 local terms energy: -411.015266 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -115.562 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1237.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.605353 (E_RNA) where: Base-Base interactions energy: -846.764 where: short stacking energy: -378.432 Base-Backbone interact. energy: -0.905 local terms energy: -389.935917 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -85.628 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -117.878 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1195.137352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.137352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.397749 (E_RNA) where: Base-Base interactions energy: -826.133 where: short stacking energy: -346.830 Base-Backbone interact. energy: -0.806 local terms energy: -368.458830 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -76.080 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -92.382 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1173.077548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.077548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.802244 (E_RNA) where: Base-Base interactions energy: -816.086 where: short stacking energy: -346.907 Base-Backbone interact. energy: -0.501 local terms energy: -357.215298 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -100.988 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1092.716293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.716293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.645619 (E_RNA) where: Base-Base interactions energy: -750.130 where: short stacking energy: -324.096 Base-Backbone interact. energy: -0.367 local terms energy: -343.148535 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -87.738 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -996.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.111547 (E_RNA) where: Base-Base interactions energy: -695.131 where: short stacking energy: -298.336 Base-Backbone interact. energy: 0.401 local terms energy: -302.380920 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -64.401 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1019.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.173254 (E_RNA) where: Base-Base interactions energy: -709.697 where: short stacking energy: -303.660 Base-Backbone interact. energy: -0.674 local terms energy: -309.802358 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -81.056 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -987.254545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.254545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.575491 (E_RNA) where: Base-Base interactions energy: -683.701 where: short stacking energy: -271.898 Base-Backbone interact. energy: -0.783 local terms energy: -304.090930 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -68.803 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1364.476556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.476556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.080047 (E_RNA) where: Base-Base interactions energy: -925.574 where: short stacking energy: -427.048 Base-Backbone interact. energy: -0.050 local terms energy: -439.456592 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -85.265 flat angles C4'-P-C4' energy: -91.773 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -124.704 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1330.420733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.420733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.056331 (E_RNA) where: Base-Base interactions energy: -938.371 where: short stacking energy: -415.439 Base-Backbone interact. energy: -1.936 local terms energy: -390.748442 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -113.818 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1281.024307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.024307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.372563 (E_RNA) where: Base-Base interactions energy: -868.174 where: short stacking energy: -408.590 Base-Backbone interact. energy: -0.529 local terms energy: -412.670291 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -85.711 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -124.704 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1256.539813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.539813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.867828 (E_RNA) where: Base-Base interactions energy: -869.235 where: short stacking energy: -390.909 Base-Backbone interact. energy: -1.927 local terms energy: -385.704994 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -115.615 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1176.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.582368 (E_RNA) where: Base-Base interactions energy: -821.608 where: short stacking energy: -353.536 Base-Backbone interact. energy: -1.124 local terms energy: -354.850356 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -95.789 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1172.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.022482 (E_RNA) where: Base-Base interactions energy: -802.048 where: short stacking energy: -360.558 Base-Backbone interact. energy: -1.091 local terms energy: -369.884292 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -102.097 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1127.953879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.953879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.458809 (E_RNA) where: Base-Base interactions energy: -791.305 where: short stacking energy: -337.664 Base-Backbone interact. energy: -0.616 local terms energy: -336.537370 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -90.155 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1020.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.750323 (E_RNA) where: Base-Base interactions energy: -700.594 where: short stacking energy: -305.182 Base-Backbone interact. energy: 0.033 local terms energy: -321.189927 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -85.558 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -968.876441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.876441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.845068 (E_RNA) where: Base-Base interactions energy: -652.369 where: short stacking energy: -264.736 Base-Backbone interact. energy: -0.230 local terms energy: -317.245823 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -71.323 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -998.660556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.660556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.332898 (E_RNA) where: Base-Base interactions energy: -707.121 where: short stacking energy: -291.186 Base-Backbone interact. energy: -0.829 local terms energy: -291.382827 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -71.561 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1350.368462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.368462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.868463 (E_RNA) where: Base-Base interactions energy: -930.528 where: short stacking energy: -420.380 Base-Backbone interact. energy: -1.434 local terms energy: -418.905792 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -93.935 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -123.524 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1325.122297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.122297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.872599 (E_RNA) where: Base-Base interactions energy: -924.502 where: short stacking energy: -420.470 Base-Backbone interact. energy: -0.630 local terms energy: -400.740882 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -84.927 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -117.709 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1299.551894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.551894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.007577 (E_RNA) where: Base-Base interactions energy: -902.199 where: short stacking energy: -409.224 Base-Backbone interact. energy: -0.182 local terms energy: -397.626296 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -121.615 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1238.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.751949 (E_RNA) where: Base-Base interactions energy: -846.326 where: short stacking energy: -382.354 Base-Backbone interact. energy: -0.332 local terms energy: -392.093590 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -115.093 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1191.677730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.677730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.587132 (E_RNA) where: Base-Base interactions energy: -821.020 where: short stacking energy: -350.952 Base-Backbone interact. energy: -1.694 local terms energy: -369.873354 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -77.635 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -95.152 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1134.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.754482 (E_RNA) where: Base-Base interactions energy: -782.222 where: short stacking energy: -334.487 Base-Backbone interact. energy: 1.045 local terms energy: -353.577770 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -75.781 flat angles C4'-P-C4' energy: -82.957 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -84.071 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1085.285091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.285091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.707963 (E_RNA) where: Base-Base interactions energy: -751.040 where: short stacking energy: -315.890 Base-Backbone interact. energy: -0.669 local terms energy: -334.998908 where: bonds (distance) C4'-P energy: -59.552 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -84.822 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -996.458347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.458347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.235515 (E_RNA) where: Base-Base interactions energy: -693.758 where: short stacking energy: -292.164 Base-Backbone interact. energy: -1.744 local terms energy: -301.732826 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -73.334 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -989.278928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.278928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.520453 (E_RNA) where: Base-Base interactions energy: -669.794 where: short stacking energy: -290.510 Base-Backbone interact. energy: 2.234 local terms energy: -322.960696 where: bonds (distance) C4'-P energy: -73.606 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -78.749 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -966.587064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.587064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.255012 (E_RNA) where: Base-Base interactions energy: -661.140 where: short stacking energy: -268.434 Base-Backbone interact. energy: -0.140 local terms energy: -305.974854 where: bonds (distance) C4'-P energy: -74.887 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -63.907 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1368.943864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.943864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.429854 (E_RNA) where: Base-Base interactions energy: -933.132 where: short stacking energy: -444.831 Base-Backbone interact. energy: -0.023 local terms energy: -436.274567 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -82.761 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -131.914 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1328.655995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.655995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.707226 (E_RNA) where: Base-Base interactions energy: -918.104 where: short stacking energy: -410.291 Base-Backbone interact. energy: -0.537 local terms energy: -411.067059 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -89.872 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -117.816 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1270.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.469422 (E_RNA) where: Base-Base interactions energy: -868.211 where: short stacking energy: -392.141 Base-Backbone interact. energy: -1.543 local terms energy: -400.715059 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -74.133 flat angles C4'-P-C4' energy: -86.344 flat angles P-C4'-P energy: -62.252 tors. eta vs tors. theta energy: -118.430 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1264.691265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.691265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.157635 (E_RNA) where: Base-Base interactions energy: -865.858 where: short stacking energy: -403.466 Base-Backbone interact. energy: -1.273 local terms energy: -398.026679 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -76.388 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -116.589 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1207.386814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.386814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.132904 (E_RNA) where: Base-Base interactions energy: -833.543 where: short stacking energy: -356.841 Base-Backbone interact. energy: 0.116 local terms energy: -374.705383 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -105.332 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1170.453893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.453893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.394973 (E_RNA) where: Base-Base interactions energy: -808.244 where: short stacking energy: -353.773 Base-Backbone interact. energy: -1.266 local terms energy: -361.885141 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -104.886 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1105.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.310244 (E_RNA) where: Base-Base interactions energy: -779.203 where: short stacking energy: -324.573 Base-Backbone interact. energy: 1.243 local terms energy: -328.350049 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -78.163 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1088.517180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.517180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.643299 (E_RNA) where: Base-Base interactions energy: -749.999 where: short stacking energy: -323.418 Base-Backbone interact. energy: -1.508 local terms energy: -337.136243 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -999.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.750572 (E_RNA) where: Base-Base interactions energy: -681.201 where: short stacking energy: -279.484 Base-Backbone interact. energy: -2.933 local terms energy: -316.616605 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -968.055829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.055829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.445628 (E_RNA) where: Base-Base interactions energy: -672.587 where: short stacking energy: -296.155 Base-Backbone interact. energy: 2.531 local terms energy: -299.389696 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -64.863 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1364.277308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.277308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.629870 (E_RNA) where: Base-Base interactions energy: -926.848 where: short stacking energy: -441.730 Base-Backbone interact. energy: -0.806 local terms energy: -436.975977 where: bonds (distance) C4'-P energy: -79.607 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -64.160 tors. eta vs tors. theta energy: -130.492 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1299.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.489282 (E_RNA) where: Base-Base interactions energy: -886.492 where: short stacking energy: -417.276 Base-Backbone interact. energy: 2.657 local terms energy: -415.654328 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -79.093 flat angles C4'-P-C4' energy: -91.487 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -123.385 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1305.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.532607 (E_RNA) where: Base-Base interactions energy: -887.290 where: short stacking energy: -394.320 Base-Backbone interact. energy: -0.565 local terms energy: -417.677560 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -79.385 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -115.658 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1254.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.416937 (E_RNA) where: Base-Base interactions energy: -865.742 where: short stacking energy: -389.668 Base-Backbone interact. energy: 0.104 local terms energy: -388.778691 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -115.716 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1197.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.729831 (E_RNA) where: Base-Base interactions energy: -835.141 where: short stacking energy: -361.637 Base-Backbone interact. energy: -0.474 local terms energy: -362.114834 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -87.458 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -98.863 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1167.946567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.946567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.665918 (E_RNA) where: Base-Base interactions energy: -807.293 where: short stacking energy: -347.981 Base-Backbone interact. energy: -1.175 local terms energy: -360.198182 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -75.088 flat angles C4'-P-C4' energy: -79.391 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -93.151 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1103.722254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.722254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.241269 (E_RNA) where: Base-Base interactions energy: -775.156 where: short stacking energy: -326.459 Base-Backbone interact. energy: 2.250 local terms energy: -331.335053 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -88.657 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1105.303597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.303597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.272980 (E_RNA) where: Base-Base interactions energy: -749.448 where: short stacking energy: -310.742 Base-Backbone interact. energy: 0.190 local terms energy: -357.015256 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -76.396 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -84.320 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1004.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.465738 (E_RNA) where: Base-Base interactions energy: -693.384 where: short stacking energy: -283.613 Base-Backbone interact. energy: -0.822 local terms energy: -311.259322 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -77.401 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -953.629123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.629123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.479893 (E_RNA) where: Base-Base interactions energy: -667.550 where: short stacking energy: -280.528 Base-Backbone interact. energy: 0.941 local terms energy: -287.870741 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -67.139 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1361.730790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.730790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.162794 (E_RNA) where: Base-Base interactions energy: -910.640 where: short stacking energy: -428.817 Base-Backbone interact. energy: -1.399 local terms energy: -450.123899 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -91.658 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -133.641 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1285.799035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.799035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.263303 (E_RNA) where: Base-Base interactions energy: -893.018 where: short stacking energy: -396.061 Base-Backbone interact. energy: 1.137 local terms energy: -395.381987 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -81.536 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -113.091 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1301.729988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.729988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.473088 (E_RNA) where: Base-Base interactions energy: -896.112 where: short stacking energy: -408.221 Base-Backbone interact. energy: 0.888 local terms energy: -407.249901 where: bonds (distance) C4'-P energy: -76.020 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -126.344 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1236.495047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.495047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.699692 (E_RNA) where: Base-Base interactions energy: -851.531 where: short stacking energy: -378.149 Base-Backbone interact. energy: -0.250 local terms energy: -384.918859 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -56.098 tors. eta vs tors. theta energy: -118.235 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1199.662845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.662845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.700611 (E_RNA) where: Base-Base interactions energy: -828.892 where: short stacking energy: -365.571 Base-Backbone interact. energy: -0.545 local terms energy: -371.262836 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -60.198 tors. eta vs tors. theta energy: -97.771 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: 360 Temperature: 1.150000 Total energy: -1170.913541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.913541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.820908 (E_RNA) where: Base-Base interactions energy: -804.207 where: short stacking energy: -354.582 Base-Backbone interact. energy: -2.304 local terms energy: -365.309241 where: bonds (distance) C4'-P energy: -77.892 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -97.141 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1135.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.468712 (E_RNA) where: Base-Base interactions energy: -787.603 where: short stacking energy: -336.427 Base-Backbone interact. energy: -0.483 local terms energy: -348.382548 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -92.952 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1077.280312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.280312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.539511 (E_RNA) where: Base-Base interactions energy: -740.587 where: short stacking energy: -312.244 Base-Backbone interact. energy: 0.528 local terms energy: -337.480542 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -92.532 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -970.895413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.895413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.529471 (E_RNA) where: Base-Base interactions energy: -659.547 where: short stacking energy: -275.099 Base-Backbone interact. energy: 0.968 local terms energy: -312.950528 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -64.507 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -938.901660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.901660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.323228 (E_RNA) where: Base-Base interactions energy: -651.851 where: short stacking energy: -279.223 Base-Backbone interact. energy: 0.856 local terms energy: -288.328374 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -62.483 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1361.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.487596 (E_RNA) where: Base-Base interactions energy: -936.407 where: short stacking energy: -439.359 Base-Backbone interact. energy: -0.375 local terms energy: -424.705551 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -85.393 flat angles P-C4'-P energy: -65.260 tors. eta vs tors. theta energy: -128.009 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1328.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.778235 (E_RNA) where: Base-Base interactions energy: -927.663 where: short stacking energy: -408.903 Base-Backbone interact. energy: -0.161 local terms energy: -400.953880 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -117.816 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1266.766115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.766115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.981011 (E_RNA) where: Base-Base interactions energy: -868.696 where: short stacking energy: -370.828 Base-Backbone interact. energy: 0.427 local terms energy: -398.711632 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -110.887 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: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1203.724112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.235000 (E_RNA) where: Base-Base interactions energy: -850.602 where: short stacking energy: -369.781 Base-Backbone interact. energy: -1.257 local terms energy: -352.375617 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -98.608 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1174.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.820785 (E_RNA) where: Base-Base interactions energy: -807.116 where: short stacking energy: -349.405 Base-Backbone interact. energy: -1.565 local terms energy: -366.139789 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -93.652 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1144.983402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.983402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.934748 (E_RNA) where: Base-Base interactions energy: -786.958 where: short stacking energy: -333.734 Base-Backbone interact. energy: -0.640 local terms energy: -358.337464 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -98.161 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1096.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.566864 (E_RNA) where: Base-Base interactions energy: -748.541 where: short stacking energy: -302.434 Base-Backbone interact. energy: -1.220 local terms energy: -347.806043 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -80.623 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1058.767473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.767473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.744828 (E_RNA) where: Base-Base interactions energy: -736.601 where: short stacking energy: -306.302 Base-Backbone interact. energy: 1.700 local terms energy: -324.843132 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -77.940 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -992.777808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.050152 (E_RNA) where: Base-Base interactions energy: -657.648 where: short stacking energy: -283.183 Base-Backbone interact. energy: 2.600 local terms energy: -339.002248 where: bonds (distance) C4'-P energy: -66.508 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -73.429 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -948.163833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.163833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.013845 (E_RNA) where: Base-Base interactions energy: -649.275 where: short stacking energy: -272.682 Base-Backbone interact. energy: 0.708 local terms energy: -300.447067 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -61.059 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1354.888901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.888901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.309674 (E_RNA) where: Base-Base interactions energy: -928.168 where: short stacking energy: -411.897 Base-Backbone interact. energy: 0.071 local terms energy: -427.212556 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -87.058 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -120.097 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1325.442706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.442706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.961681 (E_RNA) where: Base-Base interactions energy: -915.379 where: short stacking energy: -407.832 Base-Backbone interact. energy: -0.170 local terms energy: -410.412014 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -75.162 flat angles C4'-P-C4' energy: -89.608 flat angles P-C4'-P energy: -64.288 tors. eta vs tors. theta energy: -117.519 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: -1284.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.292108 (E_RNA) where: Base-Base interactions energy: -880.052 where: short stacking energy: -379.148 Base-Backbone interact. energy: -0.958 local terms energy: -404.281565 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -73.573 flat angles C4'-P-C4' energy: -84.723 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -119.162 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1236.249025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.249025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.723064 (E_RNA) where: Base-Base interactions energy: -829.619 where: short stacking energy: -377.678 Base-Backbone interact. energy: -1.182 local terms energy: -406.922399 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -80.627 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -113.376 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1209.234498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.234498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.881135 (E_RNA) where: Base-Base interactions energy: -824.152 where: short stacking energy: -352.371 Base-Backbone interact. energy: -1.282 local terms energy: -384.447324 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -102.919 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1181.132101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.132101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.623011 (E_RNA) where: Base-Base interactions energy: -814.194 where: short stacking energy: -364.998 Base-Backbone interact. energy: 1.185 local terms energy: -368.614514 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -109.003 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1104.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.940882 (E_RNA) where: Base-Base interactions energy: -778.752 where: short stacking energy: -332.813 Base-Backbone interact. energy: 0.617 local terms energy: -326.805626 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -71.711 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -90.517 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1014.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.234515 (E_RNA) where: Base-Base interactions energy: -690.132 where: short stacking energy: -301.640 Base-Backbone interact. energy: -1.749 local terms energy: -323.354128 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -76.181 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1002.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.480205 (E_RNA) where: Base-Base interactions energy: -687.070 where: short stacking energy: -298.704 Base-Backbone interact. energy: -0.456 local terms energy: -315.953735 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -87.925 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -922.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.381100 (E_RNA) where: Base-Base interactions energy: -630.703 where: short stacking energy: -267.611 Base-Backbone interact. energy: 1.576 local terms energy: -294.254337 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -76.591 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -68.321 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1326.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.580539 (E_RNA) where: Base-Base interactions energy: -905.895 where: short stacking energy: -428.122 Base-Backbone interact. energy: 2.219 local terms energy: -422.905148 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -123.023 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1318.094844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.094844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.404510 (E_RNA) where: Base-Base interactions energy: -920.987 where: short stacking energy: -415.462 Base-Backbone interact. energy: -0.627 local terms energy: -396.790941 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -76.727 flat angles C4'-P-C4' energy: -78.663 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -118.044 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1290.989420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.989420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.865426 (E_RNA) where: Base-Base interactions energy: -889.525 where: short stacking energy: -412.323 Base-Backbone interact. energy: -1.250 local terms energy: -401.089913 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -122.750 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1228.036955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.036955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.750498 (E_RNA) where: Base-Base interactions energy: -849.585 where: short stacking energy: -371.649 Base-Backbone interact. energy: -0.731 local terms energy: -378.434301 where: bonds (distance) C4'-P energy: -71.880 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -102.052 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1230.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.254005 (E_RNA) where: Base-Base interactions energy: -848.489 where: short stacking energy: -373.644 Base-Backbone interact. energy: -0.336 local terms energy: -382.429600 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -83.104 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -105.515 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1167.361315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.361315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.994189 (E_RNA) where: Base-Base interactions energy: -813.493 where: short stacking energy: -344.998 Base-Backbone interact. energy: -0.803 local terms energy: -353.698374 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -92.874 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1119.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.668915 (E_RNA) where: Base-Base interactions energy: -776.813 where: short stacking energy: -339.080 Base-Backbone interact. energy: -1.688 local terms energy: -341.168100 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -86.716 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -87.635 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1023.985340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.985340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.697383 (E_RNA) where: Base-Base interactions energy: -700.733 where: short stacking energy: -300.502 Base-Backbone interact. energy: -0.906 local terms energy: -323.058482 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -72.379 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: 363 Temperature: 1.300000 Total energy: -1004.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.262647 (E_RNA) where: Base-Base interactions energy: -704.331 where: short stacking energy: -291.123 Base-Backbone interact. energy: -2.032 local terms energy: -298.899407 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -74.465 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: 363 Temperature: 1.350000 Total energy: -942.647077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.647077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.071738 (E_RNA) where: Base-Base interactions energy: -625.484 where: short stacking energy: -277.504 Base-Backbone interact. energy: -0.115 local terms energy: -318.472936 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -73.711 flat angles C4'-P-C4' energy: -69.637 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -68.161 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1342.740034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.740034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.135983 (E_RNA) where: Base-Base interactions energy: -941.225 where: short stacking energy: -440.147 Base-Backbone interact. energy: -0.657 local terms energy: -401.254723 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -130.753 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1315.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.135939 (E_RNA) where: Base-Base interactions energy: -898.647 where: short stacking energy: -411.976 Base-Backbone interact. energy: -2.817 local terms energy: -415.672186 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -79.868 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -123.327 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1266.269570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.269570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.538755 (E_RNA) where: Base-Base interactions energy: -871.094 where: short stacking energy: -389.868 Base-Backbone interact. energy: -0.508 local terms energy: -394.936918 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -113.233 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1235.008229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.008229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.672860 (E_RNA) where: Base-Base interactions energy: -847.775 where: short stacking energy: -371.900 Base-Backbone interact. energy: -0.787 local terms energy: -387.111027 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -62.276 tors. eta vs tors. theta energy: -111.049 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1222.377851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.377851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.897375 (E_RNA) where: Base-Base interactions energy: -838.934 where: short stacking energy: -356.293 Base-Backbone interact. energy: -1.260 local terms energy: -383.702931 where: bonds (distance) C4'-P energy: -75.795 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -105.995 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1169.095563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.095563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.597160 (E_RNA) where: Base-Base interactions energy: -814.531 where: short stacking energy: -354.455 Base-Backbone interact. energy: -0.120 local terms energy: -354.945985 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -98.619 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1092.523697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.523697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.036660 (E_RNA) where: Base-Base interactions energy: -756.291 where: short stacking energy: -307.225 Base-Backbone interact. energy: 2.629 local terms energy: -339.374983 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -84.129 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1024.674390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.674390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.531699 (E_RNA) where: Base-Base interactions energy: -709.422 where: short stacking energy: -281.356 Base-Backbone interact. energy: -1.900 local terms energy: -314.210583 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -74.750 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1032.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.735961 (E_RNA) where: Base-Base interactions energy: -727.291 where: short stacking energy: -288.635 Base-Backbone interact. energy: -1.704 local terms energy: -303.740464 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -76.370 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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -942.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.723583 (E_RNA) where: Base-Base interactions energy: -642.067 where: short stacking energy: -250.399 Base-Backbone interact. energy: -0.375 local terms energy: -301.281685 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -61.283 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1359.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.594093 (E_RNA) where: Base-Base interactions energy: -935.190 where: short stacking energy: -432.296 Base-Backbone interact. energy: 0.130 local terms energy: -424.533700 where: bonds (distance) C4'-P energy: -71.725 bonds (distance) P-C4' energy: -77.301 flat angles C4'-P-C4' energy: -82.821 flat angles P-C4'-P energy: -66.349 tors. eta vs tors. theta energy: -126.338 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1332.924408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.924408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.382487 (E_RNA) where: Base-Base interactions energy: -916.081 where: short stacking energy: -404.764 Base-Backbone interact. energy: -1.267 local terms energy: -416.034923 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -89.457 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -117.463 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1286.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.195745 (E_RNA) where: Base-Base interactions energy: -884.272 where: short stacking energy: -393.005 Base-Backbone interact. energy: -0.504 local terms energy: -402.419667 where: bonds (distance) C4'-P energy: -74.218 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -65.595 tors. eta vs tors. theta energy: -113.228 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1253.256537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.256537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.625098 (E_RNA) where: Base-Base interactions energy: -877.056 where: short stacking energy: -363.671 Base-Backbone interact. energy: 0.605 local terms energy: -377.174132 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -110.847 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1226.713995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.713995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.409191 (E_RNA) where: Base-Base interactions energy: -832.787 where: short stacking energy: -367.863 Base-Backbone interact. energy: -0.659 local terms energy: -393.963147 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -116.223 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1151.072048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.072048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.293433 (E_RNA) where: Base-Base interactions energy: -792.313 where: short stacking energy: -341.474 Base-Backbone interact. energy: -0.968 local terms energy: -358.012770 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -94.038 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1102.390309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.390309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.974987 (E_RNA) where: Base-Base interactions energy: -749.143 where: short stacking energy: -317.998 Base-Backbone interact. energy: -2.015 local terms energy: -351.816824 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -75.510 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -91.131 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1060.496282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.496282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.196072 (E_RNA) where: Base-Base interactions energy: -719.372 where: short stacking energy: -301.103 Base-Backbone interact. energy: -0.263 local terms energy: -341.561321 where: bonds (distance) C4'-P energy: -64.780 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -91.266 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: 365 Temperature: 1.300000 Total energy: -1000.941978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.941978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.954570 (E_RNA) where: Base-Base interactions energy: -689.669 where: short stacking energy: -277.982 Base-Backbone interact. energy: -0.694 local terms energy: -311.591027 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -76.737 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -962.861087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.861087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.429654 (E_RNA) where: Base-Base interactions energy: -649.640 where: short stacking energy: -261.394 Base-Backbone interact. energy: 0.980 local terms energy: -314.769287 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -71.474 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1364.570939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.570939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.138882 (E_RNA) where: Base-Base interactions energy: -937.837 where: short stacking energy: -436.077 Base-Backbone interact. energy: -1.181 local terms energy: -426.120978 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -132.721 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1327.676538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.676538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.999083 (E_RNA) where: Base-Base interactions energy: -911.572 where: short stacking energy: -405.419 Base-Backbone interact. energy: -0.460 local terms energy: -415.967022 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -88.070 flat angles P-C4'-P energy: -59.668 tors. eta vs tors. theta energy: -119.214 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1293.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.609674 (E_RNA) where: Base-Base interactions energy: -879.715 where: short stacking energy: -416.490 Base-Backbone interact. energy: -1.672 local terms energy: -413.222835 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -127.174 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1237.786801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.786801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.500716 (E_RNA) where: Base-Base interactions energy: -862.418 where: short stacking energy: -375.296 Base-Backbone interact. energy: -0.900 local terms energy: -375.182897 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -113.075 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1196.890494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.890494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.753981 (E_RNA) where: Base-Base interactions energy: -838.976 where: short stacking energy: -364.705 Base-Backbone interact. energy: -0.110 local terms energy: -358.667921 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -100.778 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1159.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.349820 (E_RNA) where: Base-Base interactions energy: -805.246 where: short stacking energy: -339.621 Base-Backbone interact. energy: -0.732 local terms energy: -354.371134 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -63.375 tors. eta vs tors. theta energy: -101.631 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1109.037157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.037157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.793474 (E_RNA) where: Base-Base interactions energy: -741.495 where: short stacking energy: -315.194 Base-Backbone interact. energy: -1.254 local terms energy: -367.043693 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -80.924 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -92.791 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1051.834745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.834745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.327676 (E_RNA) where: Base-Base interactions energy: -743.482 where: short stacking energy: -306.254 Base-Backbone interact. energy: 2.858 local terms energy: -311.704256 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -75.951 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -992.158380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.158380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.689599 (E_RNA) where: Base-Base interactions energy: -701.552 where: short stacking energy: -292.600 Base-Backbone interact. energy: -0.619 local terms energy: -290.519108 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -64.970 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -960.923874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.923874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.672610 (E_RNA) where: Base-Base interactions energy: -660.727 where: short stacking energy: -274.082 Base-Backbone interact. energy: -0.225 local terms energy: -300.720992 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -88.526 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1362.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.333503 (E_RNA) where: Base-Base interactions energy: -938.734 where: short stacking energy: -413.571 Base-Backbone interact. energy: -0.322 local terms energy: -424.277754 where: bonds (distance) C4'-P energy: -75.994 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -61.631 tors. eta vs tors. theta energy: -115.579 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1315.121425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.121425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.053948 (E_RNA) where: Base-Base interactions energy: -890.390 where: short stacking energy: -407.562 Base-Backbone interact. energy: -0.051 local terms energy: -425.613460 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -66.359 tors. eta vs tors. theta energy: -129.562 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: 367 Temperature: 1.000000 Total energy: -1292.250311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.250311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.002169 (E_RNA) where: Base-Base interactions energy: -893.518 where: short stacking energy: -407.762 Base-Backbone interact. energy: -1.055 local terms energy: -398.429629 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -70.096 tors. eta vs tors. theta energy: -120.873 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1232.190931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.190931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.365906 (E_RNA) where: Base-Base interactions energy: -855.292 where: short stacking energy: -360.731 Base-Backbone interact. energy: -1.502 local terms energy: -375.572259 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -63.701 tors. eta vs tors. theta energy: -104.143 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1181.154452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.154452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.935371 (E_RNA) where: Base-Base interactions energy: -800.865 where: short stacking energy: -341.428 Base-Backbone interact. energy: -0.736 local terms energy: -380.334574 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -105.664 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1175.614598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.614598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.159920 (E_RNA) where: Base-Base interactions energy: -831.700 where: short stacking energy: -345.591 Base-Backbone interact. energy: -1.696 local terms energy: -342.764327 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -95.435 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1116.515086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.515086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.120976 (E_RNA) where: Base-Base interactions energy: -798.464 where: short stacking energy: -326.230 Base-Backbone interact. energy: -1.481 local terms energy: -317.176623 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -73.384 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -86.261 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -984.040383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.040383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.517117 (E_RNA) where: Base-Base interactions energy: -666.710 where: short stacking energy: -278.917 Base-Backbone interact. energy: 0.419 local terms energy: -318.226672 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -67.013 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -960.944653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.944653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.718751 (E_RNA) where: Base-Base interactions energy: -648.242 where: short stacking energy: -259.311 Base-Backbone interact. energy: 0.271 local terms energy: -313.747785 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -58.805 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -946.030014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.030014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.715989 (E_RNA) where: Base-Base interactions energy: -663.430 where: short stacking energy: -269.393 Base-Backbone interact. energy: -0.719 local terms energy: -282.566611 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -63.994 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1371.235935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.235935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.588821 (E_RNA) where: Base-Base interactions energy: -939.382 where: short stacking energy: -425.924 Base-Backbone interact. energy: -1.552 local terms energy: -430.654867 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -92.940 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -122.377 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1290.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.278558 (E_RNA) where: Base-Base interactions energy: -884.929 where: short stacking energy: -396.314 Base-Backbone interact. energy: -0.841 local terms energy: -405.508806 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -71.038 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -121.273 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1291.161347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.161347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.158909 (E_RNA) where: Base-Base interactions energy: -879.498 where: short stacking energy: -382.357 Base-Backbone interact. energy: -1.661 local terms energy: -410.999960 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -92.891 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -117.637 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1245.046737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.585840 (E_RNA) where: Base-Base interactions energy: -859.629 where: short stacking energy: -397.995 Base-Backbone interact. energy: -0.319 local terms energy: -385.637683 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -64.560 tors. eta vs tors. theta energy: -109.163 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1173.992637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.992637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.481042 (E_RNA) where: Base-Base interactions energy: -807.498 where: short stacking energy: -340.823 Base-Backbone interact. energy: -1.122 local terms energy: -365.860691 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -103.739 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1163.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.056826 (E_RNA) where: Base-Base interactions energy: -810.837 where: short stacking energy: -354.543 Base-Backbone interact. energy: -0.486 local terms energy: -352.733802 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -100.538 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1100.154969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.154969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.566762 (E_RNA) where: Base-Base interactions energy: -768.258 where: short stacking energy: -314.476 Base-Backbone interact. energy: -0.934 local terms energy: -331.374806 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -84.729 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -997.612079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.612079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.382554 (E_RNA) where: Base-Base interactions energy: -701.846 where: short stacking energy: -305.110 Base-Backbone interact. energy: 0.456 local terms energy: -296.992848 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -74.009 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1015.512709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.512709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.767736 (E_RNA) where: Base-Base interactions energy: -718.319 where: short stacking energy: -292.746 Base-Backbone interact. energy: -0.736 local terms energy: -296.712464 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -70.067 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -949.306211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.694024 (E_RNA) where: Base-Base interactions energy: -655.380 where: short stacking energy: -263.995 Base-Backbone interact. energy: 0.007 local terms energy: -294.321523 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -60.866 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1370.703461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.703461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.965492 (E_RNA) where: Base-Base interactions energy: -942.727 where: short stacking energy: -431.342 Base-Backbone interact. energy: -0.316 local terms energy: -427.922819 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -85.286 flat angles P-C4'-P energy: -71.042 tors. eta vs tors. theta energy: -122.276 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1317.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.267098 (E_RNA) where: Base-Base interactions energy: -887.224 where: short stacking energy: -405.066 Base-Backbone interact. energy: -0.341 local terms energy: -430.702003 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -80.410 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -119.790 Dist. restrs. and SS energy: 0.546 (S_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: 369 Temperature: 1.000000 Total energy: -1292.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.225471 (E_RNA) where: Base-Base interactions energy: -873.215 where: short stacking energy: -376.627 Base-Backbone interact. energy: -0.601 local terms energy: -419.409453 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -85.981 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -56.044 tors. eta vs tors. theta energy: -116.454 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1241.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.701746 (E_RNA) where: Base-Base interactions energy: -844.315 where: short stacking energy: -386.816 Base-Backbone interact. energy: 0.570 local terms energy: -397.956741 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -83.764 flat angles P-C4'-P energy: -64.706 tors. eta vs tors. theta energy: -112.447 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1188.444171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.444171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.055876 (E_RNA) where: Base-Base interactions energy: -824.052 where: short stacking energy: -340.814 Base-Backbone interact. energy: 0.366 local terms energy: -365.369753 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -96.168 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1168.331996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.331996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.538188 (E_RNA) where: Base-Base interactions energy: -806.506 where: short stacking energy: -336.194 Base-Backbone interact. energy: 1.133 local terms energy: -364.165751 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -68.547 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -99.512 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1100.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.270972 (E_RNA) where: Base-Base interactions energy: -759.886 where: short stacking energy: -311.699 Base-Backbone interact. energy: -1.765 local terms energy: -339.620336 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -72.608 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -89.317 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1022.669491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.669491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.457850 (E_RNA) where: Base-Base interactions energy: -712.387 where: short stacking energy: -295.245 Base-Backbone interact. energy: -0.692 local terms energy: -310.378270 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -82.091 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1003.379310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.379310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.219912 (E_RNA) where: Base-Base interactions energy: -659.502 where: short stacking energy: -263.609 Base-Backbone interact. energy: -1.253 local terms energy: -343.465208 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -64.632 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -982.042807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.042807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.786024 (E_RNA) where: Base-Base interactions energy: -661.823 where: short stacking energy: -273.623 Base-Backbone interact. energy: 0.796 local terms energy: -321.759266 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -73.700 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1379.133912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.133912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.005571 (E_RNA) where: Base-Base interactions energy: -938.191 where: short stacking energy: -426.994 Base-Backbone interact. energy: -0.827 local terms energy: -440.987467 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -80.876 flat angles C4'-P-C4' energy: -95.512 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -123.895 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: 370 Temperature: 0.950000 Total energy: -1306.254305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.254305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.580492 (E_RNA) where: Base-Base interactions energy: -885.031 where: short stacking energy: -401.523 Base-Backbone interact. energy: -0.447 local terms energy: -421.102099 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -87.077 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -125.656 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1280.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.422367 (E_RNA) where: Base-Base interactions energy: -881.810 where: short stacking energy: -398.233 Base-Backbone interact. energy: -0.067 local terms energy: -399.545195 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -112.783 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1242.037662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.037662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.678086 (E_RNA) where: Base-Base interactions energy: -854.538 where: short stacking energy: -370.065 Base-Backbone interact. energy: -0.808 local terms energy: -387.332079 where: bonds (distance) C4'-P energy: -75.784 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -87.707 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -112.785 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1145.641807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.641807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.223841 (E_RNA) where: Base-Base interactions energy: -787.627 where: short stacking energy: -331.997 Base-Backbone interact. energy: -0.317 local terms energy: -358.280102 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -85.308 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -89.924 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1211.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.561139 (E_RNA) where: Base-Base interactions energy: -838.825 where: short stacking energy: -378.385 Base-Backbone interact. energy: -1.643 local terms energy: -372.093144 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -53.651 tors. eta vs tors. theta energy: -104.459 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1136.309515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.309515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.876963 (E_RNA) where: Base-Base interactions energy: -788.528 where: short stacking energy: -330.128 Base-Backbone interact. energy: -0.168 local terms energy: -348.181457 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -99.011 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1030.219008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.219008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.065138 (E_RNA) where: Base-Base interactions energy: -733.602 where: short stacking energy: -309.671 Base-Backbone interact. energy: -0.236 local terms energy: -297.227154 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -77.303 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -976.659385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.659385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.150076 (E_RNA) where: Base-Base interactions energy: -675.989 where: short stacking energy: -262.946 Base-Backbone interact. energy: 1.110 local terms energy: -302.270629 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -51.571 tors. eta vs tors. theta energy: -61.520 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -932.466168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.466168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.309211 (E_RNA) where: Base-Base interactions energy: -614.406 where: short stacking energy: -239.382 Base-Backbone interact. energy: -0.390 local terms energy: -318.512829 where: bonds (distance) C4'-P energy: -71.693 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -60.134 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1367.827573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.026595 (E_RNA) where: Base-Base interactions energy: -945.862 where: short stacking energy: -411.569 Base-Backbone interact. energy: 3.729 local terms energy: -425.893938 where: bonds (distance) C4'-P energy: -77.114 bonds (distance) P-C4' energy: -88.595 flat angles C4'-P-C4' energy: -88.813 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -113.983 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1305.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.369997 (E_RNA) where: Base-Base interactions energy: -876.242 where: short stacking energy: -416.017 Base-Backbone interact. energy: -1.841 local terms energy: -428.286824 where: bonds (distance) C4'-P energy: -76.331 bonds (distance) P-C4' energy: -78.518 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -124.589 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1277.635041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.635041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.324325 (E_RNA) where: Base-Base interactions energy: -873.776 where: short stacking energy: -396.627 Base-Backbone interact. energy: 0.131 local terms energy: -404.679368 where: bonds (distance) C4'-P energy: -74.079 bonds (distance) P-C4' energy: -70.563 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -112.123 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1267.626434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.626434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.401751 (E_RNA) where: Base-Base interactions energy: -863.498 where: short stacking energy: -388.718 Base-Backbone interact. energy: -0.202 local terms energy: -404.701714 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -83.732 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -115.541 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1171.340402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.340402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.929608 (E_RNA) where: Base-Base interactions energy: -807.824 where: short stacking energy: -342.213 Base-Backbone interact. energy: -1.174 local terms energy: -362.931875 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -95.972 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1181.461674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.461674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.822698 (E_RNA) where: Base-Base interactions energy: -811.968 where: short stacking energy: -355.254 Base-Backbone interact. energy: -1.581 local terms energy: -368.273721 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -76.822 flat angles C4'-P-C4' energy: -80.306 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -103.518 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1133.946010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.946010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.414258 (E_RNA) where: Base-Base interactions energy: -778.118 where: short stacking energy: -337.297 Base-Backbone interact. energy: -1.266 local terms energy: -355.030145 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -74.495 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -54.903 tors. eta vs tors. theta energy: -88.271 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -985.276044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.276044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.649360 (E_RNA) where: Base-Base interactions energy: -667.518 where: short stacking energy: -270.600 Base-Backbone interact. energy: 0.918 local terms energy: -319.049836 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -76.239 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -66.281 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1022.630970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.630970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.409240 (E_RNA) where: Base-Base interactions energy: -702.627 where: short stacking energy: -293.195 Base-Backbone interact. energy: 2.727 local terms energy: -323.509732 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -83.356 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -932.070649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.023921 (E_RNA) where: Base-Base interactions energy: -645.136 where: short stacking energy: -262.537 Base-Backbone interact. energy: -1.113 local terms energy: -286.774548 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -73.781 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1368.204822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.204822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.743694 (E_RNA) where: Base-Base interactions energy: -951.350 where: short stacking energy: -427.028 Base-Backbone interact. energy: -0.943 local terms energy: -416.450823 where: bonds (distance) C4'-P energy: -62.102 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -124.368 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1321.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.051112 (E_RNA) where: Base-Base interactions energy: -894.144 where: short stacking energy: -410.785 Base-Backbone interact. energy: -1.193 local terms energy: -426.713812 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -78.742 flat angles C4'-P-C4' energy: -85.979 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -126.063 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1244.347408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.347408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.180846 (E_RNA) where: Base-Base interactions energy: -862.561 where: short stacking energy: -372.367 Base-Backbone interact. energy: -0.492 local terms energy: -382.127912 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -80.918 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -105.098 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1227.906222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.906222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.560494 (E_RNA) where: Base-Base interactions energy: -837.865 where: short stacking energy: -374.935 Base-Backbone interact. energy: -0.849 local terms energy: -389.847189 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -74.010 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -103.115 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1209.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.978565 (E_RNA) where: Base-Base interactions energy: -822.020 where: short stacking energy: -343.407 Base-Backbone interact. energy: -0.852 local terms energy: -387.106514 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -96.734 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1191.991116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.991116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.554166 (E_RNA) where: Base-Base interactions energy: -837.189 where: short stacking energy: -356.223 Base-Backbone interact. energy: 0.458 local terms energy: -355.822918 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -94.023 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1109.746842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.746842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.975031 (E_RNA) where: Base-Base interactions energy: -759.378 where: short stacking energy: -341.400 Base-Backbone interact. energy: 1.162 local terms energy: -352.759228 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -69.563 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -983.462196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.462196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.556971 (E_RNA) where: Base-Base interactions energy: -664.140 where: short stacking energy: -278.628 Base-Backbone interact. energy: -1.359 local terms energy: -319.057325 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -68.156 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1015.764264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.764264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.982082 (E_RNA) where: Base-Base interactions energy: -685.230 where: short stacking energy: -281.774 Base-Backbone interact. energy: 0.338 local terms energy: -332.089649 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -70.804 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -955.250940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.250940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.930157 (E_RNA) where: Base-Base interactions energy: -662.937 where: short stacking energy: -285.913 Base-Backbone interact. energy: -0.744 local terms energy: -292.248561 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -70.093 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1361.107013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.107013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.574479 (E_RNA) where: Base-Base interactions energy: -939.057 where: short stacking energy: -419.065 Base-Backbone interact. energy: -1.356 local terms energy: -421.162164 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -80.528 flat angles C4'-P-C4' energy: -84.411 flat angles P-C4'-P energy: -67.591 tors. eta vs tors. theta energy: -122.076 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1314.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.933682 (E_RNA) where: Base-Base interactions energy: -895.597 where: short stacking energy: -405.183 Base-Backbone interact. energy: -0.902 local terms energy: -418.435002 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -66.457 tors. eta vs tors. theta energy: -114.691 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1282.241216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.241216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.395983 (E_RNA) where: Base-Base interactions energy: -876.376 where: short stacking energy: -391.859 Base-Backbone interact. energy: -1.815 local terms energy: -404.204999 where: bonds (distance) C4'-P energy: -81.028 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -85.082 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -112.904 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1223.628300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.628300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.160702 (E_RNA) where: Base-Base interactions energy: -841.247 where: short stacking energy: -376.030 Base-Backbone interact. energy: -0.724 local terms energy: -382.189381 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -73.173 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -112.731 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1181.787561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.787561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.245775 (E_RNA) where: Base-Base interactions energy: -816.635 where: short stacking energy: -354.288 Base-Backbone interact. energy: 1.197 local terms energy: -366.807755 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -78.829 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -88.198 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1180.087913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.087913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.437676 (E_RNA) where: Base-Base interactions energy: -801.343 where: short stacking energy: -356.414 Base-Backbone interact. energy: -1.271 local terms energy: -377.823866 where: bonds (distance) C4'-P energy: -70.122 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -108.482 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1076.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.291307 (E_RNA) where: Base-Base interactions energy: -750.362 where: short stacking energy: -308.682 Base-Backbone interact. energy: -0.522 local terms energy: -326.406955 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -83.562 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1025.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.457915 (E_RNA) where: Base-Base interactions energy: -686.214 where: short stacking energy: -281.440 Base-Backbone interact. energy: 0.135 local terms energy: -339.379686 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -70.800 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -988.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.765648 (E_RNA) where: Base-Base interactions energy: -690.434 where: short stacking energy: -289.898 Base-Backbone interact. energy: 5.812 local terms energy: -304.143451 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -70.856 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -930.681027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.681027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.800740 (E_RNA) where: Base-Base interactions energy: -635.472 where: short stacking energy: -259.698 Base-Backbone interact. energy: -1.625 local terms energy: -293.703098 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -65.111 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1360.882986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.882986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.228172 (E_RNA) where: Base-Base interactions energy: -925.836 where: short stacking energy: -417.043 Base-Backbone interact. energy: -0.844 local terms energy: -434.548084 where: bonds (distance) C4'-P energy: -80.675 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -89.901 flat angles P-C4'-P energy: -67.697 tors. eta vs tors. theta energy: -121.034 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1301.136580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.136580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.356462 (E_RNA) where: Base-Base interactions energy: -894.602 where: short stacking energy: -406.007 Base-Backbone interact. energy: -0.904 local terms energy: -405.850482 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -72.958 flat angles C4'-P-C4' energy: -87.340 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. 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: -1289.422571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.422571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.814961 (E_RNA) where: Base-Base interactions energy: -874.057 where: short stacking energy: -397.783 Base-Backbone interact. energy: -2.032 local terms energy: -413.725244 where: bonds (distance) C4'-P energy: -75.680 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -120.576 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1234.618240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.618240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.195325 (E_RNA) where: Base-Base interactions energy: -844.726 where: short stacking energy: -379.421 Base-Backbone interact. energy: -0.543 local terms energy: -389.926660 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -80.485 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -105.111 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1195.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.709944 (E_RNA) where: Base-Base interactions energy: -840.832 where: short stacking energy: -357.803 Base-Backbone interact. energy: 1.096 local terms energy: -355.974516 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -81.381 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -88.928 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1154.647871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.809184 (E_RNA) where: Base-Base interactions energy: -773.395 where: short stacking energy: -324.516 Base-Backbone interact. energy: -0.176 local terms energy: -382.238060 where: bonds (distance) C4'-P energy: -77.123 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -87.089 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1059.424970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.424970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.391536 (E_RNA) where: Base-Base interactions energy: -729.721 where: short stacking energy: -318.461 Base-Backbone interact. energy: 1.753 local terms energy: -332.424079 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -79.822 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -983.748679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.748679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.507059 (E_RNA) where: Base-Base interactions energy: -672.231 where: short stacking energy: -284.884 Base-Backbone interact. energy: 1.002 local terms energy: -313.278003 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -66.888 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -979.216453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.804683 (E_RNA) where: Base-Base interactions energy: -665.379 where: short stacking energy: -264.430 Base-Backbone interact. energy: -1.803 local terms energy: -312.622227 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -67.440 flat angles C4'-P-C4' energy: -72.066 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -62.331 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -942.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.540551 (E_RNA) where: Base-Base interactions energy: -666.627 where: short stacking energy: -263.658 Base-Backbone interact. energy: -0.773 local terms energy: -276.140441 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -59.457 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1371.747223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.731206 (E_RNA) where: Base-Base interactions energy: -927.313 where: short stacking energy: -444.360 Base-Backbone interact. energy: -0.284 local terms energy: -445.133723 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -82.130 flat angles C4'-P-C4' energy: -82.338 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -135.490 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1299.010936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.010936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.128509 (E_RNA) where: Base-Base interactions energy: -890.918 where: short stacking energy: -401.579 Base-Backbone interact. energy: -1.440 local terms energy: -406.770515 where: bonds (distance) C4'-P energy: -73.431 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -87.397 flat angles P-C4'-P energy: -67.983 tors. eta vs tors. theta energy: -114.647 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1291.530892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.530892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.038515 (E_RNA) where: Base-Base interactions energy: -875.606 where: short stacking energy: -413.126 Base-Backbone interact. energy: -0.442 local terms energy: -415.990582 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -78.121 flat angles C4'-P-C4' energy: -81.705 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -128.868 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1231.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.339870 (E_RNA) where: Base-Base interactions energy: -869.078 where: short stacking energy: -380.523 Base-Backbone interact. energy: -2.310 local terms energy: -360.951852 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -105.901 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1220.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.822990 (E_RNA) where: Base-Base interactions energy: -831.561 where: short stacking energy: -358.175 Base-Backbone interact. energy: 1.458 local terms energy: -391.720386 where: bonds (distance) C4'-P energy: -77.698 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -111.023 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1152.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.902400 (E_RNA) where: Base-Base interactions energy: -818.322 where: short stacking energy: -343.503 Base-Backbone interact. energy: -0.638 local terms energy: -333.941857 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -96.825 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1030.853748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.853748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.473745 (E_RNA) where: Base-Base interactions energy: -735.910 where: short stacking energy: -303.244 Base-Backbone interact. energy: 2.314 local terms energy: -297.878064 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -75.151 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1037.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.479583 (E_RNA) where: Base-Base interactions energy: -708.516 where: short stacking energy: -299.028 Base-Backbone interact. energy: -0.764 local terms energy: -329.198897 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -71.751 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -78.899 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1011.808316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.808316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.329206 (E_RNA) where: Base-Base interactions energy: -702.162 where: short stacking energy: -305.524 Base-Backbone interact. energy: -0.302 local terms energy: -309.865603 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -75.447 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -947.314625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.314625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.104012 (E_RNA) where: Base-Base interactions energy: -667.342 where: short stacking energy: -264.872 Base-Backbone interact. energy: -0.095 local terms energy: -280.666976 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -58.759 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1361.381596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.381596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.889029 (E_RNA) where: Base-Base interactions energy: -930.278 where: short stacking energy: -427.546 Base-Backbone interact. energy: -0.114 local terms energy: -431.497561 where: bonds (distance) C4'-P energy: -79.110 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -64.030 tors. eta vs tors. theta energy: -130.310 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1318.263876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.263876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.660124 (E_RNA) where: Base-Base interactions energy: -900.733 where: short stacking energy: -409.565 Base-Backbone interact. energy: -0.249 local terms energy: -417.678148 where: bonds (distance) C4'-P energy: -79.185 bonds (distance) P-C4' energy: -81.470 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -121.161 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1300.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.265397 (E_RNA) where: Base-Base interactions energy: -862.351 where: short stacking energy: -382.574 Base-Backbone interact. energy: -0.193 local terms energy: -438.721107 where: bonds (distance) C4'-P energy: -80.508 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -92.846 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -118.899 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1216.939405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.939405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.484570 (E_RNA) where: Base-Base interactions energy: -841.412 where: short stacking energy: -359.259 Base-Backbone interact. energy: 2.006 local terms energy: -378.078383 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -81.039 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -100.143 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: 376 Temperature: 1.100000 Total energy: -1215.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.739481 (E_RNA) where: Base-Base interactions energy: -825.936 where: short stacking energy: -348.420 Base-Backbone interact. energy: -0.363 local terms energy: -389.441167 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -81.145 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -108.992 Dist. restrs. and SS energy: 0.251 (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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1126.079607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.079607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.738206 (E_RNA) where: Base-Base interactions energy: -770.977 where: short stacking energy: -320.730 Base-Backbone interact. energy: -0.493 local terms energy: -355.268423 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -86.967 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -998.940126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.940126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.737444 (E_RNA) where: Base-Base interactions energy: -670.611 where: short stacking energy: -274.066 Base-Backbone interact. energy: 0.140 local terms energy: -329.266865 where: bonds (distance) C4'-P energy: -72.758 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -72.774 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1047.270365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.270365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.024797 (E_RNA) where: Base-Base interactions energy: -720.078 where: short stacking energy: -305.020 Base-Backbone interact. energy: 0.053 local terms energy: -328.000306 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -76.400 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -965.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.396577 (E_RNA) where: Base-Base interactions energy: -672.079 where: short stacking energy: -283.008 Base-Backbone interact. energy: -0.945 local terms energy: -293.372707 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -73.277 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1003.225342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.055464 (E_RNA) where: Base-Base interactions energy: -692.534 where: short stacking energy: -270.261 Base-Backbone interact. energy: 1.604 local terms energy: -314.124608 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -73.872 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1354.672854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.672854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.751835 (E_RNA) where: Base-Base interactions energy: -904.838 where: short stacking energy: -426.478 Base-Backbone interact. energy: -0.635 local terms energy: -450.278354 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -86.414 flat angles C4'-P-C4' energy: -93.005 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -134.941 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1305.576971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.247471 (E_RNA) where: Base-Base interactions energy: -885.928 where: short stacking energy: -401.604 Base-Backbone interact. energy: -0.581 local terms energy: -419.738035 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -82.055 flat angles C4'-P-C4' energy: -80.238 flat angles P-C4'-P energy: -64.382 tors. eta vs tors. theta energy: -123.839 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: 377 Temperature: 1.000000 Total energy: -1271.769265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.769265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.874044 (E_RNA) where: Base-Base interactions energy: -867.252 where: short stacking energy: -387.648 Base-Backbone interact. energy: 0.847 local terms energy: -406.468607 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -122.449 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1237.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.389829 (E_RNA) where: Base-Base interactions energy: -866.444 where: short stacking energy: -374.632 Base-Backbone interact. energy: -0.820 local terms energy: -371.125392 where: bonds (distance) C4'-P energy: -63.290 bonds (distance) P-C4' energy: -72.093 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -60.453 tors. eta vs tors. theta energy: -102.637 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1204.367541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.367541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.766810 (E_RNA) where: Base-Base interactions energy: -833.765 where: short stacking energy: -359.468 Base-Backbone interact. energy: 0.310 local terms energy: -371.311615 where: bonds (distance) C4'-P energy: -72.027 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -101.288 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1157.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.820505 (E_RNA) where: Base-Base interactions energy: -780.765 where: short stacking energy: -349.316 Base-Backbone interact. energy: -0.382 local terms energy: -376.673761 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -77.364 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -102.449 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1040.607088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.607088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.688359 (E_RNA) where: Base-Base interactions energy: -701.724 where: short stacking energy: -294.174 Base-Backbone interact. energy: 0.034 local terms energy: -339.998240 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -74.740 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1068.131559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.131559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.680673 (E_RNA) where: Base-Base interactions energy: -761.276 where: short stacking energy: -319.177 Base-Backbone interact. energy: -1.101 local terms energy: -306.304191 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -87.569 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -954.414708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.414708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.405631 (E_RNA) where: Base-Base interactions energy: -666.450 where: short stacking energy: -300.138 Base-Backbone interact. energy: 5.035 local terms energy: -293.990718 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -72.457 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -999.635842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.635842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.130458 (E_RNA) where: Base-Base interactions energy: -708.003 where: short stacking energy: -293.905 Base-Backbone interact. energy: -1.089 local terms energy: -291.037970 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -82.774 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1381.516048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.516048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.013017 (E_RNA) where: Base-Base interactions energy: -936.099 where: short stacking energy: -439.051 Base-Backbone interact. energy: -0.648 local terms energy: -445.265606 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -98.288 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -134.829 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: 378 Temperature: 0.950000 Total energy: -1307.611865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.611865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.932614 (E_RNA) where: Base-Base interactions energy: -893.138 where: short stacking energy: -419.031 Base-Backbone interact. energy: -1.283 local terms energy: -413.512096 where: bonds (distance) C4'-P energy: -73.424 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -124.042 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1276.947208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.947208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.039058 (E_RNA) where: Base-Base interactions energy: -869.862 where: short stacking energy: -375.309 Base-Backbone interact. energy: -0.735 local terms energy: -406.442115 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -76.618 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -108.364 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -1242.168972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.168972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.610119 (E_RNA) where: Base-Base interactions energy: -843.112 where: short stacking energy: -350.305 Base-Backbone interact. energy: 2.341 local terms energy: -401.838783 where: bonds (distance) C4'-P energy: -82.132 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -105.293 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1227.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.253027 (E_RNA) where: Base-Base interactions energy: -872.703 where: short stacking energy: -375.443 Base-Backbone interact. energy: -0.010 local terms energy: -355.539997 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -101.340 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1122.103824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.103824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.439396 (E_RNA) where: Base-Base interactions energy: -780.856 where: short stacking energy: -348.124 Base-Backbone interact. energy: -1.073 local terms energy: -340.509786 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -97.436 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1024.109105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.109105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.893627 (E_RNA) where: Base-Base interactions energy: -677.225 where: short stacking energy: -287.941 Base-Backbone interact. energy: -0.645 local terms energy: -347.024037 where: bonds (distance) C4'-P energy: -79.568 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -75.319 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -76.693 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1055.559526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.559526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.359812 (E_RNA) where: Base-Base interactions energy: -744.605 where: short stacking energy: -307.933 Base-Backbone interact. energy: 0.393 local terms energy: -312.147752 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -83.869 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1069.635349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.635349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.453333 (E_RNA) where: Base-Base interactions energy: -737.150 where: short stacking energy: -302.052 Base-Backbone interact. energy: 1.143 local terms energy: -334.446583 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -76.174 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -70.081 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -978.211301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.211301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.458115 (E_RNA) where: Base-Base interactions energy: -651.762 where: short stacking energy: -277.132 Base-Backbone interact. energy: -0.969 local terms energy: -326.726659 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -76.004 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1386.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.198863 (E_RNA) where: Base-Base interactions energy: -950.911 where: short stacking energy: -436.350 Base-Backbone interact. energy: -0.886 local terms energy: -435.402629 where: bonds (distance) C4'-P energy: -82.707 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -91.490 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -129.334 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1294.342559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.342559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.578284 (E_RNA) where: Base-Base interactions energy: -898.669 where: short stacking energy: -399.196 Base-Backbone interact. energy: -1.104 local terms energy: -394.805736 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -84.626 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1302.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.825514 (E_RNA) where: Base-Base interactions energy: -902.095 where: short stacking energy: -407.611 Base-Backbone interact. energy: -0.049 local terms energy: -400.681190 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -118.135 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1239.519315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.519315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.004959 (E_RNA) where: Base-Base interactions energy: -856.676 where: short stacking energy: -372.275 Base-Backbone interact. energy: -0.619 local terms energy: -382.710800 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -74.971 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -103.730 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: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1185.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.067859 (E_RNA) where: Base-Base interactions energy: -814.912 where: short stacking energy: -340.348 Base-Backbone interact. energy: 0.029 local terms energy: -371.185035 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -103.887 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1067.015436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.015436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.640623 (E_RNA) where: Base-Base interactions energy: -723.860 where: short stacking energy: -317.813 Base-Backbone interact. energy: -1.035 local terms energy: -342.745948 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -83.144 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -90.591 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1108.993652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.993652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.283853 (E_RNA) where: Base-Base interactions energy: -760.728 where: short stacking energy: -339.156 Base-Backbone interact. energy: 0.383 local terms energy: -349.938513 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -102.575 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1097.718986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.718986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.398031 (E_RNA) where: Base-Base interactions energy: -756.844 where: short stacking energy: -321.230 Base-Backbone interact. energy: -0.262 local terms energy: -341.291627 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -91.396 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1020.410710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.410710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.324993 (E_RNA) where: Base-Base interactions energy: -697.157 where: short stacking energy: -302.426 Base-Backbone interact. energy: -0.501 local terms energy: -323.667275 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -82.382 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -72.362 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -971.062059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.062059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.431467 (E_RNA) where: Base-Base interactions energy: -693.751 where: short stacking energy: -291.646 Base-Backbone interact. energy: -1.074 local terms energy: -276.606309 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -70.414 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1368.487452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.029925 (E_RNA) where: Base-Base interactions energy: -939.625 where: short stacking energy: -428.948 Base-Backbone interact. energy: -1.141 local terms energy: -428.263555 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -79.709 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -130.865 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1306.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.552310 (E_RNA) where: Base-Base interactions energy: -891.522 where: short stacking energy: -405.032 Base-Backbone interact. energy: -0.243 local terms energy: -414.786527 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -84.113 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -113.653 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1256.823479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.823479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.330772 (E_RNA) where: Base-Base interactions energy: -863.454 where: short stacking energy: -397.615 Base-Backbone interact. energy: -0.184 local terms energy: -393.692540 where: bonds (distance) C4'-P energy: -67.735 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -57.462 tors. eta vs tors. theta energy: -114.810 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1253.364813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.364813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.408110 (E_RNA) where: Base-Base interactions energy: -866.552 where: short stacking energy: -379.874 Base-Backbone interact. energy: -1.292 local terms energy: -385.564252 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -85.708 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -108.702 Dist. restrs. and SS energy: 0.043 (S_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: -1210.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.844229 (E_RNA) where: Base-Base interactions energy: -840.578 where: short stacking energy: -343.708 Base-Backbone interact. energy: -1.137 local terms energy: -369.129315 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -84.698 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -98.938 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1087.518258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.518258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.349020 (E_RNA) where: Base-Base interactions energy: -726.869 where: short stacking energy: -314.757 Base-Backbone interact. energy: -0.927 local terms energy: -360.552344 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -80.330 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -83.556 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1093.689946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.689946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.206611 (E_RNA) where: Base-Base interactions energy: -754.010 where: short stacking energy: -323.829 Base-Backbone interact. energy: -0.800 local terms energy: -339.396544 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -83.262 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1069.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.746151 (E_RNA) where: Base-Base interactions energy: -739.171 where: short stacking energy: -307.957 Base-Backbone interact. energy: -0.677 local terms energy: -329.898411 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -79.340 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -960.045750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.045750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.737721 (E_RNA) where: Base-Base interactions energy: -637.672 where: short stacking energy: -256.926 Base-Backbone interact. energy: -0.669 local terms energy: -322.396411 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -63.676 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -963.308394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.308394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.900175 (E_RNA) where: Base-Base interactions energy: -682.014 where: short stacking energy: -282.604 Base-Backbone interact. energy: -0.750 local terms energy: -282.136386 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1366.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.363879 (E_RNA) where: Base-Base interactions energy: -929.555 where: short stacking energy: -418.800 Base-Backbone interact. energy: -0.005 local terms energy: -437.803408 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -93.777 flat angles P-C4'-P energy: -65.845 tors. eta vs tors. theta energy: -130.047 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1259.157037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.157037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.242941 (E_RNA) where: Base-Base interactions energy: -867.039 where: short stacking energy: -383.866 Base-Backbone interact. energy: -0.732 local terms energy: -391.471974 where: bonds (distance) C4'-P energy: -77.949 bonds (distance) P-C4' energy: -72.087 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1295.348359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.348359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.631523 (E_RNA) where: Base-Base interactions energy: -880.188 where: short stacking energy: -398.333 Base-Backbone interact. energy: -0.341 local terms energy: -415.102336 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -85.484 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -118.822 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1282.890323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.890323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.433544 (E_RNA) where: Base-Base interactions energy: -873.258 where: short stacking energy: -390.270 Base-Backbone interact. energy: -0.482 local terms energy: -409.693554 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -73.599 flat angles C4'-P-C4' energy: -84.517 flat angles P-C4'-P energy: -60.390 tors. eta vs tors. theta energy: -124.131 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1228.438838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.438838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.810822 (E_RNA) where: Base-Base interactions energy: -831.265 where: short stacking energy: -349.226 Base-Backbone interact. energy: 2.167 local terms energy: -399.713329 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -103.420 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1120.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.993100 (E_RNA) where: Base-Base interactions energy: -802.988 where: short stacking energy: -350.009 Base-Backbone interact. energy: 0.043 local terms energy: -318.048335 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -83.561 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1069.650491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.650491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.431233 (E_RNA) where: Base-Base interactions energy: -726.179 where: short stacking energy: -312.233 Base-Backbone interact. energy: -1.999 local terms energy: -342.253525 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -72.455 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -89.056 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1096.317041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.317041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.873870 (E_RNA) where: Base-Base interactions energy: -761.395 where: short stacking energy: -314.300 Base-Backbone interact. energy: -0.414 local terms energy: -335.065121 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -81.315 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -967.304563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.304563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.217691 (E_RNA) where: Base-Base interactions energy: -667.980 where: short stacking energy: -279.142 Base-Backbone interact. energy: -0.430 local terms energy: -299.807462 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -64.722 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: 381 Temperature: 1.350000 Total energy: -953.048831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.048831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.171951 (E_RNA) where: Base-Base interactions energy: -661.145 where: short stacking energy: -273.820 Base-Backbone interact. energy: -1.508 local terms energy: -291.519355 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -59.229 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1348.930906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.930906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.269746 (E_RNA) where: Base-Base interactions energy: -923.602 where: short stacking energy: -418.323 Base-Backbone interact. energy: -0.678 local terms energy: -424.989750 where: bonds (distance) C4'-P energy: -79.882 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -92.602 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -126.994 Dist. restrs. and SS energy: 0.339 (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: 382 Temperature: 0.950000 Total energy: -1326.760646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.760646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.488167 (E_RNA) where: Base-Base interactions energy: -901.941 where: short stacking energy: -397.207 Base-Backbone interact. energy: -1.015 local terms energy: -424.532493 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -117.817 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1277.564433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.564433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.410216 (E_RNA) where: Base-Base interactions energy: -881.997 where: short stacking energy: -365.773 Base-Backbone interact. energy: 0.993 local terms energy: -397.405641 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -110.939 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1233.903376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.903376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.300106 (E_RNA) where: Base-Base interactions energy: -846.845 where: short stacking energy: -360.458 Base-Backbone interact. energy: -2.517 local terms energy: -384.937822 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -101.340 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1223.856138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.856138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.363953 (E_RNA) where: Base-Base interactions energy: -840.383 where: short stacking energy: -376.879 Base-Backbone interact. energy: -2.817 local terms energy: -381.164479 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -61.416 tors. eta vs tors. theta energy: -110.306 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1126.102562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.102562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.643113 (E_RNA) where: Base-Base interactions energy: -775.616 where: short stacking energy: -338.389 Base-Backbone interact. energy: 3.621 local terms energy: -354.648080 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -92.036 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1119.903004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.903004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.558540 (E_RNA) where: Base-Base interactions energy: -763.353 where: short stacking energy: -314.154 Base-Backbone interact. energy: -0.699 local terms energy: -356.505835 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -87.994 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1029.671369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.671369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.795191 (E_RNA) where: Base-Base interactions energy: -695.562 where: short stacking energy: -299.096 Base-Backbone interact. energy: 1.862 local terms energy: -337.094685 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -76.294 flat angles C4'-P-C4' energy: -79.196 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -80.460 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -987.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.763912 (E_RNA) where: Base-Base interactions energy: -681.361 where: short stacking energy: -285.750 Base-Backbone interact. energy: 0.816 local terms energy: -308.218516 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -941.876966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.876966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.740499 (E_RNA) where: Base-Base interactions energy: -656.527 where: short stacking energy: -273.268 Base-Backbone interact. energy: 2.126 local terms energy: -288.339287 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -62.302 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1319.138673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.138673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.135069 (E_RNA) where: Base-Base interactions energy: -897.928 where: short stacking energy: -412.456 Base-Backbone interact. energy: 0.156 local terms energy: -422.363305 where: bonds (distance) C4'-P energy: -76.343 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -110.377 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1319.599138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.599138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.226999 (E_RNA) where: Base-Base interactions energy: -878.322 where: short stacking energy: -409.014 Base-Backbone interact. energy: 1.125 local terms energy: -443.030017 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -86.977 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -127.777 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1296.148538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.148538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.554372 (E_RNA) where: Base-Base interactions energy: -891.535 where: short stacking energy: -398.862 Base-Backbone interact. energy: -1.223 local terms energy: -403.796346 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -85.828 flat angles P-C4'-P energy: -60.270 tors. eta vs tors. theta energy: -115.131 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1249.655286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.655286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.104349 (E_RNA) where: Base-Base interactions energy: -858.788 where: short stacking energy: -360.707 Base-Backbone interact. energy: 0.412 local terms energy: -391.727925 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -78.179 flat angles C4'-P-C4' energy: -85.886 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -105.457 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1193.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.968382 (E_RNA) where: Base-Base interactions energy: -826.810 where: short stacking energy: -348.535 Base-Backbone interact. energy: -2.084 local terms energy: -365.074871 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -94.218 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1165.391538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.391538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.941266 (E_RNA) where: Base-Base interactions energy: -798.061 where: short stacking energy: -351.269 Base-Backbone interact. energy: -0.627 local terms energy: -367.253272 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -103.936 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: 383 Temperature: 1.200000 Total energy: -1081.334623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.334623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.402859 (E_RNA) where: Base-Base interactions energy: -736.069 where: short stacking energy: -327.156 Base-Backbone interact. energy: -0.866 local terms energy: -345.468340 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -93.184 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -984.659970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.659970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.024178 (E_RNA) where: Base-Base interactions energy: -697.933 where: short stacking energy: -289.439 Base-Backbone interact. energy: 0.874 local terms energy: -287.964813 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -59.826 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -973.312570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.312570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.922748 (E_RNA) where: Base-Base interactions energy: -672.026 where: short stacking energy: -292.999 Base-Backbone interact. energy: 6.818 local terms energy: -308.714538 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -61.581 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -933.148011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.148011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.778831 (E_RNA) where: Base-Base interactions energy: -632.677 where: short stacking energy: -261.078 Base-Backbone interact. energy: -0.865 local terms energy: -300.236048 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -65.628 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1316.948919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.948919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.167082 (E_RNA) where: Base-Base interactions energy: -895.275 where: short stacking energy: -417.861 Base-Backbone interact. energy: -0.333 local terms energy: -421.559430 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -81.050 flat angles C4'-P-C4' energy: -94.703 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -117.619 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1310.932374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.932374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.170980 (E_RNA) where: Base-Base interactions energy: -894.092 where: short stacking energy: -395.371 Base-Backbone interact. energy: -0.738 local terms energy: -416.340715 where: bonds (distance) C4'-P energy: -74.313 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -55.476 tors. eta vs tors. theta energy: -121.919 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1263.770753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.770753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.166093 (E_RNA) where: Base-Base interactions energy: -851.146 where: short stacking energy: -367.559 Base-Backbone interact. energy: -1.311 local terms energy: -411.709277 where: bonds (distance) C4'-P energy: -82.845 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -86.669 flat angles P-C4'-P energy: -63.760 tors. eta vs tors. theta energy: -114.232 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1244.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.022174 (E_RNA) where: Base-Base interactions energy: -872.943 where: short stacking energy: -372.249 Base-Backbone interact. energy: 2.516 local terms energy: -374.594914 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -105.674 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1191.756628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.756628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.182408 (E_RNA) where: Base-Base interactions energy: -825.018 where: short stacking energy: -340.862 Base-Backbone interact. energy: -1.606 local terms energy: -366.558270 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -79.678 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -88.927 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1124.619208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.619208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.939744 (E_RNA) where: Base-Base interactions energy: -775.101 where: short stacking energy: -327.106 Base-Backbone interact. energy: -0.807 local terms energy: -349.031512 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -77.530 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -92.556 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1068.461623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.461623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.275344 (E_RNA) where: Base-Base interactions energy: -727.799 where: short stacking energy: -306.223 Base-Backbone interact. energy: 2.138 local terms energy: -343.615084 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -70.778 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -84.491 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1008.702487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.328220 (E_RNA) where: Base-Base interactions energy: -716.877 where: short stacking energy: -296.602 Base-Backbone interact. energy: -1.408 local terms energy: -292.043645 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -949.583541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.583541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.751945 (E_RNA) where: Base-Base interactions energy: -642.788 where: short stacking energy: -274.676 Base-Backbone interact. energy: -1.614 local terms energy: -306.349877 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -65.688 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -940.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.085258 (E_RNA) where: Base-Base interactions energy: -655.446 where: short stacking energy: -277.422 Base-Backbone interact. energy: -1.026 local terms energy: -285.613071 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -69.425 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -59.427 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1314.843453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.843453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.163559 (E_RNA) where: Base-Base interactions energy: -881.308 where: short stacking energy: -404.762 Base-Backbone interact. energy: -0.440 local terms energy: -433.415177 where: bonds (distance) C4'-P energy: -81.300 bonds (distance) P-C4' energy: -82.379 flat angles C4'-P-C4' energy: -89.340 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -119.282 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1313.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.508941 (E_RNA) where: Base-Base interactions energy: -908.035 where: short stacking energy: -407.255 Base-Backbone interact. energy: -0.308 local terms energy: -405.166118 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -80.629 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -119.530 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1244.060572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.060572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.360202 (E_RNA) where: Base-Base interactions energy: -863.230 where: short stacking energy: -385.409 Base-Backbone interact. energy: -0.906 local terms energy: -380.224740 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -81.534 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -106.647 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1275.924046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.318556 (E_RNA) where: Base-Base interactions energy: -878.451 where: short stacking energy: -378.926 Base-Backbone interact. energy: 0.000 local terms energy: -397.868354 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -83.757 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -117.098 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1208.379776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.379776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.750755 (E_RNA) where: Base-Base interactions energy: -829.336 where: short stacking energy: -353.367 Base-Backbone interact. energy: -0.708 local terms energy: -378.706714 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -88.450 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -101.014 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1137.664483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.664483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.304163 (E_RNA) where: Base-Base interactions energy: -789.978 where: short stacking energy: -316.204 Base-Backbone interact. energy: -1.461 local terms energy: -346.864604 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -95.274 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1121.537631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.537631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.990183 (E_RNA) where: Base-Base interactions energy: -752.335 where: short stacking energy: -308.754 Base-Backbone interact. energy: -0.981 local terms energy: -368.674787 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -87.103 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -994.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.246407 (E_RNA) where: Base-Base interactions energy: -698.072 where: short stacking energy: -306.073 Base-Backbone interact. energy: 0.803 local terms energy: -297.977436 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -71.237 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -960.595990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.595990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.682426 (E_RNA) where: Base-Base interactions energy: -671.167 where: short stacking energy: -277.464 Base-Backbone interact. energy: 0.568 local terms energy: -291.082818 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -66.387 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -895.763827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.763827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.302714 (E_RNA) where: Base-Base interactions energy: -632.727 where: short stacking energy: -256.907 Base-Backbone interact. energy: 0.418 local terms energy: -263.994542 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -59.645 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1343.292295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.292295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.964531 (E_RNA) where: Base-Base interactions energy: -915.381 where: short stacking energy: -424.915 Base-Backbone interact. energy: -1.116 local terms energy: -427.466874 where: bonds (distance) C4'-P energy: -72.550 bonds (distance) P-C4' energy: -79.898 flat angles C4'-P-C4' energy: -83.520 flat angles P-C4'-P energy: -66.951 tors. eta vs tors. theta energy: -124.547 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1333.563292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.563292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.678111 (E_RNA) where: Base-Base interactions energy: -901.476 where: short stacking energy: -428.195 Base-Backbone interact. energy: -0.458 local terms energy: -431.744155 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -60.510 tors. eta vs tors. theta energy: -131.575 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1253.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.615599 (E_RNA) where: Base-Base interactions energy: -855.156 where: short stacking energy: -380.726 Base-Backbone interact. energy: -3.175 local terms energy: -395.284631 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -80.523 flat angles P-C4'-P energy: -66.486 tors. eta vs tors. theta energy: -113.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1264.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.516528 (E_RNA) where: Base-Base interactions energy: -871.518 where: short stacking energy: -380.458 Base-Backbone interact. energy: -1.725 local terms energy: -391.274246 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -116.204 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1193.498825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.498825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.253062 (E_RNA) where: Base-Base interactions energy: -813.193 where: short stacking energy: -359.634 Base-Backbone interact. energy: 0.019 local terms energy: -381.079585 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -102.262 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1172.639407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.639407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.152251 (E_RNA) where: Base-Base interactions energy: -801.384 where: short stacking energy: -335.344 Base-Backbone interact. energy: 0.116 local terms energy: -371.884194 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -110.579 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1062.583679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.583679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.960027 (E_RNA) where: Base-Base interactions energy: -742.395 where: short stacking energy: -311.214 Base-Backbone interact. energy: -2.691 local terms energy: -317.874062 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -76.443 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1075.794747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.794747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.007092 (E_RNA) where: Base-Base interactions energy: -760.122 where: short stacking energy: -322.012 Base-Backbone interact. energy: -2.347 local terms energy: -313.537949 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -80.662 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -978.859039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.859039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.524486 (E_RNA) where: Base-Base interactions energy: -668.627 where: short stacking energy: -279.538 Base-Backbone interact. energy: -1.139 local terms energy: -309.758697 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -74.058 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -931.565105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.565105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.223364 (E_RNA) where: Base-Base interactions energy: -646.132 where: short stacking energy: -251.557 Base-Backbone interact. energy: -0.876 local terms energy: -286.215155 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -59.074 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1320.879556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.879556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.145952 (E_RNA) where: Base-Base interactions energy: -904.820 where: short stacking energy: -422.241 Base-Backbone interact. energy: 1.446 local terms energy: -418.771698 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -85.877 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -128.755 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1314.063767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.063767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.814364 (E_RNA) where: Base-Base interactions energy: -898.660 where: short stacking energy: -412.792 Base-Backbone interact. energy: -0.871 local terms energy: -415.284023 where: bonds (distance) C4'-P energy: -70.652 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -117.705 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1292.208844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.602203 (E_RNA) where: Base-Base interactions energy: -897.602 where: short stacking energy: -405.659 Base-Backbone interact. energy: -1.482 local terms energy: -394.517764 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -64.261 tors. eta vs tors. theta energy: -126.122 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1241.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.943024 (E_RNA) where: Base-Base interactions energy: -867.592 where: short stacking energy: -383.754 Base-Backbone interact. energy: -1.041 local terms energy: -373.310028 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -68.577 flat angles C4'-P-C4' energy: -79.037 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -115.050 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1213.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.731488 (E_RNA) where: Base-Base interactions energy: -842.261 where: short stacking energy: -363.350 Base-Backbone interact. energy: -1.281 local terms energy: -370.189367 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -109.514 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1155.497337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.497337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.054595 (E_RNA) where: Base-Base interactions energy: -777.593 where: short stacking energy: -322.254 Base-Backbone interact. energy: 3.734 local terms energy: -382.196378 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -80.988 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -97.144 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1043.019824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.019824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.600145 (E_RNA) where: Base-Base interactions energy: -726.548 where: short stacking energy: -296.107 Base-Backbone interact. energy: -0.868 local terms energy: -316.184242 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -73.217 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1083.274263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.274263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.179716 (E_RNA) where: Base-Base interactions energy: -747.393 where: short stacking energy: -316.481 Base-Backbone interact. energy: -1.163 local terms energy: -335.623689 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -71.482 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -87.675 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -969.828683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.828683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.516321 (E_RNA) where: Base-Base interactions energy: -662.484 where: short stacking energy: -274.907 Base-Backbone interact. energy: 1.726 local terms energy: -309.758563 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -70.248 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -942.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.155338 (E_RNA) where: Base-Base interactions energy: -647.218 where: short stacking energy: -273.557 Base-Backbone interact. energy: -0.985 local terms energy: -294.953117 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -63.888 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1344.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.002750 (E_RNA) where: Base-Base interactions energy: -919.017 where: short stacking energy: -430.508 Base-Backbone interact. energy: -0.684 local terms energy: -425.302149 where: bonds (distance) C4'-P energy: -73.588 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -90.396 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -125.236 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1292.530062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.530062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.735596 (E_RNA) where: Base-Base interactions energy: -869.028 where: short stacking energy: -381.158 Base-Backbone interact. energy: -1.159 local terms energy: -423.548572 where: bonds (distance) C4'-P energy: -85.117 bonds (distance) P-C4' energy: -82.285 flat angles C4'-P-C4' energy: -82.846 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -112.773 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1270.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.295456 (E_RNA) where: Base-Base interactions energy: -871.048 where: short stacking energy: -396.098 Base-Backbone interact. energy: -0.836 local terms energy: -399.412043 where: bonds (distance) C4'-P energy: -70.140 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -120.623 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1294.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.302342 (E_RNA) where: Base-Base interactions energy: -895.138 where: short stacking energy: -389.668 Base-Backbone interact. energy: -0.676 local terms energy: -399.487829 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -70.999 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -126.162 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1239.348838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.348838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.672527 (E_RNA) where: Base-Base interactions energy: -848.223 where: short stacking energy: -367.709 Base-Backbone interact. energy: 0.275 local terms energy: -391.724540 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -116.054 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1150.344201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.344201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.049188 (E_RNA) where: Base-Base interactions energy: -780.368 where: short stacking energy: -327.540 Base-Backbone interact. energy: -0.735 local terms energy: -369.946404 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -76.465 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -98.197 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1069.785780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.785780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.558237 (E_RNA) where: Base-Base interactions energy: -742.320 where: short stacking energy: -324.959 Base-Backbone interact. energy: -4.081 local terms energy: -324.157948 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -89.672 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1070.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.593839 (E_RNA) where: Base-Base interactions energy: -740.151 where: short stacking energy: -293.130 Base-Backbone interact. energy: -0.851 local terms energy: -329.591678 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -79.179 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -964.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.634409 (E_RNA) where: Base-Base interactions energy: -663.165 where: short stacking energy: -279.159 Base-Backbone interact. energy: 1.308 local terms energy: -303.777075 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -64.256 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -949.339158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.339158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.103311 (E_RNA) where: Base-Base interactions energy: -666.173 where: short stacking energy: -285.862 Base-Backbone interact. energy: 2.942 local terms energy: -286.872634 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -61.549 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1371.584754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.584754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.776915 (E_RNA) where: Base-Base interactions energy: -933.714 where: short stacking energy: -440.464 Base-Backbone interact. energy: -0.801 local terms energy: -437.261261 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -89.847 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -130.126 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1299.897658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.897658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.372671 (E_RNA) where: Base-Base interactions energy: -878.046 where: short stacking energy: -393.456 Base-Backbone interact. energy: -0.338 local terms energy: -421.989260 where: bonds (distance) C4'-P energy: -73.986 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -118.613 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1270.677311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.677311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.370688 (E_RNA) where: Base-Base interactions energy: -881.721 where: short stacking energy: -404.476 Base-Backbone interact. energy: -0.886 local terms energy: -388.763864 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -73.498 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -117.459 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1209.498892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.498892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.018854 (E_RNA) where: Base-Base interactions energy: -829.310 where: short stacking energy: -355.572 Base-Backbone interact. energy: -1.358 local terms energy: -379.350246 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -108.493 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1216.764091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.764091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.030346 (E_RNA) where: Base-Base interactions energy: -832.103 where: short stacking energy: -342.457 Base-Backbone interact. energy: -1.204 local terms energy: -383.723941 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -100.681 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1167.777669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.151632 (E_RNA) where: Base-Base interactions energy: -819.948 where: short stacking energy: -351.123 Base-Backbone interact. energy: -0.121 local terms energy: -348.082365 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -98.644 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1053.737225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.645024 (E_RNA) where: Base-Base interactions energy: -724.352 where: short stacking energy: -311.751 Base-Backbone interact. energy: 1.783 local terms energy: -332.076000 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -76.774 flat angles P-C4'-P energy: -61.806 tors. eta vs tors. theta energy: -83.857 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1046.594252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.594252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.009744 (E_RNA) where: Base-Base interactions energy: -737.591 where: short stacking energy: -312.512 Base-Backbone interact. energy: -0.652 local terms energy: -308.766851 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -76.564 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -951.151151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.151151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.819457 (E_RNA) where: Base-Base interactions energy: -658.634 where: short stacking energy: -275.258 Base-Backbone interact. energy: -0.557 local terms energy: -292.628532 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -59.533 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -929.711333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.711333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.470681 (E_RNA) where: Base-Base interactions energy: -620.315 where: short stacking energy: -259.454 Base-Backbone interact. energy: -0.671 local terms energy: -309.483930 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -68.454 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1354.656065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.656065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.123032 (E_RNA) where: Base-Base interactions energy: -920.966 where: short stacking energy: -425.950 Base-Backbone interact. energy: -0.345 local terms energy: -433.811611 where: bonds (distance) C4'-P energy: -76.215 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -92.565 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -128.309 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1269.319875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.319875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.669864 (E_RNA) where: Base-Base interactions energy: -860.134 where: short stacking energy: -388.574 Base-Backbone interact. energy: -1.282 local terms energy: -408.253783 where: bonds (distance) C4'-P energy: -68.829 bonds (distance) P-C4' energy: -81.134 flat angles C4'-P-C4' energy: -85.912 flat angles P-C4'-P energy: -61.679 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1288.460194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.460194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.287123 (E_RNA) where: Base-Base interactions energy: -886.026 where: short stacking energy: -380.069 Base-Backbone interact. energy: 0.316 local terms energy: -403.576936 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -83.227 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -110.990 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: 390 Temperature: 1.050000 Total energy: -1212.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.630765 (E_RNA) where: Base-Base interactions energy: -841.471 where: short stacking energy: -376.371 Base-Backbone interact. energy: -0.390 local terms energy: -370.769765 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -114.902 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1215.383493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.383493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.744115 (E_RNA) where: Base-Base interactions energy: -845.589 where: short stacking energy: -355.438 Base-Backbone interact. energy: -0.856 local terms energy: -369.298569 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -99.406 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1164.209102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.209102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.532283 (E_RNA) where: Base-Base interactions energy: -799.279 where: short stacking energy: -354.329 Base-Backbone interact. energy: 0.603 local terms energy: -365.855636 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -98.132 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1028.067946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.507847 (E_RNA) where: Base-Base interactions energy: -690.708 where: short stacking energy: -301.214 Base-Backbone interact. energy: -1.885 local terms energy: -335.915235 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -81.407 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1000.296616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.296616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.997624 (E_RNA) where: Base-Base interactions energy: -709.403 where: short stacking energy: -298.452 Base-Backbone interact. energy: -0.153 local terms energy: -291.442101 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -66.265 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -977.083933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.083933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.532565 (E_RNA) where: Base-Base interactions energy: -644.803 where: short stacking energy: -258.734 Base-Backbone interact. energy: -0.842 local terms energy: -332.887135 where: bonds (distance) C4'-P energy: -73.622 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -959.260104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.260104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.807513 (E_RNA) where: Base-Base interactions energy: -668.082 where: short stacking energy: -286.912 Base-Backbone interact. energy: -1.358 local terms energy: -291.367512 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1349.510947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.510947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.986065 (E_RNA) where: Base-Base interactions energy: -916.874 where: short stacking energy: -421.409 Base-Backbone interact. energy: -0.113 local terms energy: -432.999227 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -82.520 flat angles C4'-P-C4' energy: -90.816 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -127.908 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1343.471631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.471631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.061091 (E_RNA) where: Base-Base interactions energy: -937.055 where: short stacking energy: -407.869 Base-Backbone interact. energy: -0.908 local terms energy: -407.097412 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -117.289 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1263.711212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.711212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.501961 (E_RNA) where: Base-Base interactions energy: -865.704 where: short stacking energy: -391.095 Base-Backbone interact. energy: -1.516 local terms energy: -397.281956 where: bonds (distance) C4'-P energy: -75.801 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -112.965 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1230.115167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.115167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.431693 (E_RNA) where: Base-Base interactions energy: -858.071 where: short stacking energy: -373.514 Base-Backbone interact. energy: -0.784 local terms energy: -371.577167 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -102.534 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: 391 Temperature: 1.100000 Total energy: -1177.890553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.890553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.931508 (E_RNA) where: Base-Base interactions energy: -825.608 where: short stacking energy: -352.694 Base-Backbone interact. energy: 3.818 local terms energy: -357.141916 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -78.165 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -103.416 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1137.552746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.552746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.879341 (E_RNA) where: Base-Base interactions energy: -787.329 where: short stacking energy: -339.264 Base-Backbone interact. energy: -1.078 local terms energy: -349.471928 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -94.773 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1034.875484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.875484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.263965 (E_RNA) where: Base-Base interactions energy: -716.770 where: short stacking energy: -307.104 Base-Backbone interact. energy: 1.453 local terms energy: -319.946415 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -84.609 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -76.904 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1021.427890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.233600 (E_RNA) where: Base-Base interactions energy: -713.234 where: short stacking energy: -290.748 Base-Backbone interact. energy: -0.822 local terms energy: -308.177628 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -66.104 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -951.032907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.032907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.924224 (E_RNA) where: Base-Base interactions energy: -642.265 where: short stacking energy: -277.699 Base-Backbone interact. energy: -1.174 local terms energy: -308.485509 where: bonds (distance) C4'-P energy: -64.085 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -66.074 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -961.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.281070 (E_RNA) where: Base-Base interactions energy: -637.060 where: short stacking energy: -268.005 Base-Backbone interact. energy: -0.743 local terms energy: -324.478288 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -70.057 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1350.257718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.257718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.907296 (E_RNA) where: Base-Base interactions energy: -920.378 where: short stacking energy: -424.155 Base-Backbone interact. energy: -0.101 local terms energy: -431.428399 where: bonds (distance) C4'-P energy: -87.910 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -62.032 tors. eta vs tors. theta energy: -121.089 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1328.799218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.359196 (E_RNA) where: Base-Base interactions energy: -901.657 where: short stacking energy: -422.322 Base-Backbone interact. energy: -1.034 local terms energy: -426.668065 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -76.071 flat angles C4'-P-C4' energy: -84.504 flat angles P-C4'-P energy: -63.042 tors. eta vs tors. theta energy: -125.606 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: 392 Temperature: 1.000000 Total energy: -1241.057638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.057638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.649455 (E_RNA) where: Base-Base interactions energy: -836.599 where: short stacking energy: -368.558 Base-Backbone interact. energy: -1.644 local terms energy: -403.407143 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -70.563 flat angles C4'-P-C4' energy: -91.859 flat angles P-C4'-P energy: -66.602 tors. eta vs tors. theta energy: -111.487 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1204.848795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.848795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.372464 (E_RNA) where: Base-Base interactions energy: -839.373 where: short stacking energy: -357.819 Base-Backbone interact. energy: 0.269 local terms energy: -366.268291 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -70.050 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -104.713 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1193.194661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.194661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.996753 (E_RNA) where: Base-Base interactions energy: -829.426 where: short stacking energy: -336.497 Base-Backbone interact. energy: -0.585 local terms energy: -363.985855 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -93.808 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1135.747294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.747294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.204019 (E_RNA) where: Base-Base interactions energy: -782.914 where: short stacking energy: -334.780 Base-Backbone interact. energy: -0.155 local terms energy: -353.135110 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -83.259 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -85.056 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1066.382192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.382192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.917562 (E_RNA) where: Base-Base interactions energy: -736.632 where: short stacking energy: -308.843 Base-Backbone interact. energy: -0.855 local terms energy: -329.430422 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -85.099 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: 392 Temperature: 1.250000 Total energy: -1005.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.973865 (E_RNA) where: Base-Base interactions energy: -701.790 where: short stacking energy: -290.816 Base-Backbone interact. energy: 0.578 local terms energy: -304.762543 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -62.930 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1000.123960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.123960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.626018 (E_RNA) where: Base-Base interactions energy: -692.867 where: short stacking energy: -290.272 Base-Backbone interact. energy: -0.051 local terms energy: -307.708232 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -70.390 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -77.809 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -943.003242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.003242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.738906 (E_RNA) where: Base-Base interactions energy: -653.542 where: short stacking energy: -256.536 Base-Backbone interact. energy: -0.527 local terms energy: -289.670028 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -65.121 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: 393 Temperature: 0.900000 Total energy: -1357.818959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.818959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.666730 (E_RNA) where: Base-Base interactions energy: -942.216 where: short stacking energy: -419.703 Base-Backbone interact. energy: -0.188 local terms energy: -417.263633 where: bonds (distance) C4'-P energy: -79.364 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -91.904 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -117.376 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1310.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.073031 (E_RNA) where: Base-Base interactions energy: -906.913 where: short stacking energy: -395.786 Base-Backbone interact. energy: -1.575 local terms energy: -402.584573 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -60.435 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1297.293972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.293972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.563790 (E_RNA) where: Base-Base interactions energy: -887.294 where: short stacking energy: -396.934 Base-Backbone interact. energy: -1.633 local terms energy: -408.636327 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -86.337 flat angles P-C4'-P energy: -64.191 tors. eta vs tors. theta energy: -113.337 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1214.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.146137 (E_RNA) where: Base-Base interactions energy: -832.640 where: short stacking energy: -362.511 Base-Backbone interact. energy: 1.664 local terms energy: -384.170511 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -88.125 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -108.872 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1199.704215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.704215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.795191 (E_RNA) where: Base-Base interactions energy: -832.167 where: short stacking energy: -345.960 Base-Backbone interact. energy: -1.949 local terms energy: -365.679225 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -87.660 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -100.934 Dist. restrs. and SS energy: 0.091 (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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1141.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.786863 (E_RNA) where: Base-Base interactions energy: -782.004 where: short stacking energy: -343.423 Base-Backbone interact. energy: -1.651 local terms energy: -359.131439 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -101.700 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1014.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.231056 (E_RNA) where: Base-Base interactions energy: -698.880 where: short stacking energy: -308.517 Base-Backbone interact. energy: -1.068 local terms energy: -315.282983 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -73.751 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1010.368924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.368924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.062414 (E_RNA) where: Base-Base interactions energy: -701.217 where: short stacking energy: -289.309 Base-Backbone interact. energy: -1.082 local terms energy: -308.763454 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -79.722 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -976.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.106116 (E_RNA) where: Base-Base interactions energy: -673.294 where: short stacking energy: -274.518 Base-Backbone interact. energy: 0.855 local terms energy: -304.666767 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -958.956242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.956242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.610046 (E_RNA) where: Base-Base interactions energy: -676.069 where: short stacking energy: -283.232 Base-Backbone interact. energy: -0.717 local terms energy: -282.824210 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -67.459 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1325.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.207922 (E_RNA) where: Base-Base interactions energy: -917.076 where: short stacking energy: -405.938 Base-Backbone interact. energy: -0.677 local terms energy: -408.455392 where: bonds (distance) C4'-P energy: -76.116 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -115.132 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1323.389392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.389392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.897956 (E_RNA) where: Base-Base interactions energy: -928.913 where: short stacking energy: -389.905 Base-Backbone interact. energy: -0.970 local terms energy: -395.015472 where: bonds (distance) C4'-P energy: -77.447 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -110.168 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1297.455974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.455974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.051738 (E_RNA) where: Base-Base interactions energy: -886.813 where: short stacking energy: -377.530 Base-Backbone interact. energy: 0.746 local terms energy: -411.984452 where: bonds (distance) C4'-P energy: -73.697 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -61.757 tors. eta vs tors. theta energy: -116.346 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1237.190102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.190102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.784198 (E_RNA) where: Base-Base interactions energy: -849.443 where: short stacking energy: -386.709 Base-Backbone interact. energy: 1.307 local terms energy: -389.648223 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -111.078 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1197.569683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.569683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.013078 (E_RNA) where: Base-Base interactions energy: -841.505 where: short stacking energy: -373.925 Base-Backbone interact. energy: -0.933 local terms energy: -355.574826 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -105.730 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1185.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.161145 (E_RNA) where: Base-Base interactions energy: -821.761 where: short stacking energy: -353.418 Base-Backbone interact. energy: -0.819 local terms energy: -363.580879 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -80.183 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -97.732 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1037.121122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.121122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.728682 (E_RNA) where: Base-Base interactions energy: -706.353 where: short stacking energy: -302.871 Base-Backbone interact. energy: 0.158 local terms energy: -331.534052 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -82.242 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -80.885 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1020.483382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.483382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.643257 (E_RNA) where: Base-Base interactions energy: -710.010 where: short stacking energy: -300.614 Base-Backbone interact. energy: -0.809 local terms energy: -310.824229 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -76.268 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -940.177019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.177019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.217740 (E_RNA) where: Base-Base interactions energy: -643.747 where: short stacking energy: -261.571 Base-Backbone interact. energy: -1.198 local terms energy: -296.272643 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -51.617 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -971.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.774794 (E_RNA) where: Base-Base interactions energy: -669.906 where: short stacking energy: -268.486 Base-Backbone interact. energy: -2.535 local terms energy: -299.333355 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -63.705 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1364.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.032965 (E_RNA) where: Base-Base interactions energy: -938.596 where: short stacking energy: -436.001 Base-Backbone interact. energy: -2.046 local terms energy: -424.391631 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -79.294 flat angles C4'-P-C4' energy: -91.176 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -127.163 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1324.178738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.178738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.527600 (E_RNA) where: Base-Base interactions energy: -913.127 where: short stacking energy: -395.027 Base-Backbone interact. energy: -1.556 local terms energy: -409.844622 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -74.842 flat angles C4'-P-C4' energy: -91.083 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -119.722 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1306.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.604178 (E_RNA) where: Base-Base interactions energy: -909.613 where: short stacking energy: -382.100 Base-Backbone interact. energy: 0.389 local terms energy: -398.380129 where: bonds (distance) C4'-P energy: -81.737 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -110.220 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1213.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.781269 (E_RNA) where: Base-Base interactions energy: -820.182 where: short stacking energy: -352.772 Base-Backbone interact. energy: -1.196 local terms energy: -393.403175 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -71.287 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -102.138 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1205.734202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.734202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.953755 (E_RNA) where: Base-Base interactions energy: -849.773 where: short stacking energy: -367.666 Base-Backbone interact. energy: -0.849 local terms energy: -356.332293 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -107.138 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1173.739603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.508276 (E_RNA) where: Base-Base interactions energy: -793.513 where: short stacking energy: -332.345 Base-Backbone interact. energy: -1.147 local terms energy: -379.847980 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -104.472 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1064.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.032247 (E_RNA) where: Base-Base interactions energy: -735.698 where: short stacking energy: -318.839 Base-Backbone interact. energy: 0.035 local terms energy: -329.368727 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -83.005 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1070.427970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.427970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.957330 (E_RNA) where: Base-Base interactions energy: -747.219 where: short stacking energy: -307.126 Base-Backbone interact. energy: -0.504 local terms energy: -323.234508 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -87.105 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -954.905995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.905995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.414808 (E_RNA) where: Base-Base interactions energy: -668.812 where: short stacking energy: -272.917 Base-Backbone interact. energy: 0.650 local terms energy: -287.252629 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -61.822 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -902.007796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.007796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.295421 (E_RNA) where: Base-Base interactions energy: -620.667 where: short stacking energy: -268.648 Base-Backbone interact. energy: -2.130 local terms energy: -280.498734 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1356.733481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.733481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.982029 (E_RNA) where: Base-Base interactions energy: -932.067 where: short stacking energy: -417.536 Base-Backbone interact. energy: 1.513 local terms energy: -426.428413 where: bonds (distance) C4'-P energy: -81.767 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -79.210 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -126.182 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1348.560972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.560972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.845694 (E_RNA) where: Base-Base interactions energy: -942.121 where: short stacking energy: -414.452 Base-Backbone interact. energy: -1.626 local terms energy: -405.099051 where: bonds (distance) C4'-P energy: -76.664 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1303.802886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.802886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.555581 (E_RNA) where: Base-Base interactions energy: -879.900 where: short stacking energy: -386.148 Base-Backbone interact. energy: -1.836 local terms energy: -422.820006 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -64.015 tors. eta vs tors. theta energy: -114.966 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1221.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.112393 (E_RNA) where: Base-Base interactions energy: -843.745 where: short stacking energy: -377.065 Base-Backbone interact. energy: -0.731 local terms energy: -377.636436 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -108.268 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1192.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.918071 (E_RNA) where: Base-Base interactions energy: -831.773 where: short stacking energy: -339.960 Base-Backbone interact. energy: -2.750 local terms energy: -358.394758 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -92.258 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1165.433944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.433944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.640090 (E_RNA) where: Base-Base interactions energy: -790.785 where: short stacking energy: -334.088 Base-Backbone interact. energy: 0.400 local terms energy: -375.255372 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -81.353 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -91.525 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1102.558629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.558629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.823814 (E_RNA) where: Base-Base interactions energy: -761.418 where: short stacking energy: -322.420 Base-Backbone interact. energy: -0.169 local terms energy: -341.237323 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -79.519 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -84.433 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1048.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.234365 (E_RNA) where: Base-Base interactions energy: -742.927 where: short stacking energy: -307.061 Base-Backbone interact. energy: 0.347 local terms energy: -306.654628 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -70.041 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -70.611 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -990.901799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.901799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.880079 (E_RNA) where: Base-Base interactions energy: -692.523 where: short stacking energy: -293.601 Base-Backbone interact. energy: -1.452 local terms energy: -297.905284 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -71.445 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -956.540154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.540154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.884748 (E_RNA) where: Base-Base interactions energy: -655.236 where: short stacking energy: -271.333 Base-Backbone interact. energy: -2.239 local terms energy: -300.410004 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -58.795 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1365.477624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.477624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.764367 (E_RNA) where: Base-Base interactions energy: -934.878 where: short stacking energy: -426.222 Base-Backbone interact. energy: -0.952 local terms energy: -429.934030 where: bonds (distance) C4'-P energy: -82.280 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -92.625 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -125.001 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1316.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.953856 (E_RNA) where: Base-Base interactions energy: -913.258 where: short stacking energy: -396.483 Base-Backbone interact. energy: 2.159 local terms energy: -405.855635 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -78.976 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -63.439 tors. eta vs tors. theta energy: -116.254 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1276.551474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.551474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.528942 (E_RNA) where: Base-Base interactions energy: -862.355 where: short stacking energy: -388.708 Base-Backbone interact. energy: 0.268 local terms energy: -415.442298 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -93.880 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -106.124 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1261.031656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.031656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.310118 (E_RNA) where: Base-Base interactions energy: -881.066 where: short stacking energy: -377.712 Base-Backbone interact. energy: -0.341 local terms energy: -379.903240 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -74.263 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1172.544163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.544163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.874196 (E_RNA) where: Base-Base interactions energy: -806.269 where: short stacking energy: -354.410 Base-Backbone interact. energy: -0.840 local terms energy: -365.765816 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -98.501 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1170.251764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.251764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.933418 (E_RNA) where: Base-Base interactions energy: -800.679 where: short stacking energy: -350.977 Base-Backbone interact. energy: 2.093 local terms energy: -372.347305 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -82.347 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -104.802 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1115.836552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.836552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.216414 (E_RNA) where: Base-Base interactions energy: -756.512 where: short stacking energy: -327.336 Base-Backbone interact. energy: -1.354 local terms energy: -358.350612 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -102.281 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1047.212732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.212732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.718439 (E_RNA) where: Base-Base interactions energy: -739.620 where: short stacking energy: -301.347 Base-Backbone interact. energy: -0.105 local terms energy: -307.993011 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -78.876 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -999.818970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.818970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.686210 (E_RNA) where: Base-Base interactions energy: -683.104 where: short stacking energy: -279.555 Base-Backbone interact. energy: -0.754 local terms energy: -316.827981 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -950.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.698055 (E_RNA) where: Base-Base interactions energy: -660.628 where: short stacking energy: -272.601 Base-Backbone interact. energy: 1.750 local terms energy: -292.819591 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -69.083 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -65.385 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1365.937261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.937261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.665252 (E_RNA) where: Base-Base interactions energy: -926.878 where: short stacking energy: -431.347 Base-Backbone interact. energy: -0.596 local terms energy: -439.191042 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -75.065 flat angles C4'-P-C4' energy: -91.411 flat angles P-C4'-P energy: -63.792 tors. eta vs tors. theta energy: -131.268 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1331.400018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.400018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.106325 (E_RNA) where: Base-Base interactions energy: -909.828 where: short stacking energy: -406.980 Base-Backbone interact. energy: 1.824 local terms energy: -424.102080 where: bonds (distance) C4'-P energy: -82.537 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -83.605 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -117.390 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1267.218181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.218181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.553724 (E_RNA) where: Base-Base interactions energy: -879.678 where: short stacking energy: -392.391 Base-Backbone interact. energy: 0.362 local terms energy: -388.237611 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -83.893 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -109.049 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1247.218661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.218661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.901101 (E_RNA) where: Base-Base interactions energy: -857.595 where: short stacking energy: -385.334 Base-Backbone interact. energy: -0.126 local terms energy: -390.180603 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -77.948 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -117.815 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: 398 Temperature: 1.100000 Total energy: -1189.258355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.258355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.166392 (E_RNA) where: Base-Base interactions energy: -810.112 where: short stacking energy: -340.979 Base-Backbone interact. energy: -1.163 local terms energy: -378.891425 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -100.633 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1156.648882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.648882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.150406 (E_RNA) where: Base-Base interactions energy: -819.165 where: short stacking energy: -340.390 Base-Backbone interact. energy: -1.601 local terms energy: -336.385141 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -91.404 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1120.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.122910 (E_RNA) where: Base-Base interactions energy: -770.044 where: short stacking energy: -325.003 Base-Backbone interact. energy: 0.337 local terms energy: -351.415442 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -87.704 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1035.512761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.512761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.506805 (E_RNA) where: Base-Base interactions energy: -697.344 where: short stacking energy: -280.307 Base-Backbone interact. energy: -1.307 local terms energy: -337.855978 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -65.183 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1012.857164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.676836 (E_RNA) where: Base-Base interactions energy: -686.218 where: short stacking energy: -278.446 Base-Backbone interact. energy: -2.498 local terms energy: -324.961113 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -69.364 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -943.534956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.534956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.787655 (E_RNA) where: Base-Base interactions energy: -646.894 where: short stacking energy: -280.852 Base-Backbone interact. energy: -2.243 local terms energy: -296.651027 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1360.066497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.066497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.656057 (E_RNA) where: Base-Base interactions energy: -929.880 where: short stacking energy: -436.085 Base-Backbone interact. energy: -1.029 local terms energy: -429.747810 where: bonds (distance) C4'-P energy: -74.000 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -82.353 flat angles P-C4'-P energy: -68.528 tors. eta vs tors. theta energy: -126.188 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1322.505933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.505933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.897405 (E_RNA) where: Base-Base interactions energy: -902.702 where: short stacking energy: -389.589 Base-Backbone interact. energy: -0.390 local terms energy: -419.806089 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -121.589 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1260.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.230608 (E_RNA) where: Base-Base interactions energy: -860.684 where: short stacking energy: -392.256 Base-Backbone interact. energy: -0.455 local terms energy: -400.092433 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -81.809 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -110.892 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1275.953919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.953919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.983523 (E_RNA) where: Base-Base interactions energy: -885.066 where: short stacking energy: -410.667 Base-Backbone interact. energy: -0.531 local terms energy: -391.386203 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -126.548 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1193.311120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.311120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.547274 (E_RNA) where: Base-Base interactions energy: -826.793 where: short stacking energy: -361.469 Base-Backbone interact. energy: -0.638 local terms energy: -367.116647 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -113.359 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1175.777907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.777907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.315207 (E_RNA) where: Base-Base interactions energy: -795.491 where: short stacking energy: -339.218 Base-Backbone interact. energy: 0.692 local terms energy: -381.516964 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -111.038 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1131.513456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.513456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.731157 (E_RNA) where: Base-Base interactions energy: -772.941 where: short stacking energy: -323.208 Base-Backbone interact. energy: 0.079 local terms energy: -358.868995 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -99.057 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1028.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.811612 (E_RNA) where: Base-Base interactions energy: -716.998 where: short stacking energy: -302.069 Base-Backbone interact. energy: -1.217 local terms energy: -312.597410 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -969.917596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.917596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.532537 (E_RNA) where: Base-Base interactions energy: -662.328 where: short stacking energy: -277.016 Base-Backbone interact. energy: 0.428 local terms energy: -308.632457 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -75.999 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -960.652502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.652502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.894182 (E_RNA) where: Base-Base interactions energy: -656.469 where: short stacking energy: -274.938 Base-Backbone interact. energy: -0.781 local terms energy: -304.644430 where: bonds (distance) C4'-P energy: -66.523 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -71.132 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1323.824714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.824714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.350779 (E_RNA) where: Base-Base interactions energy: -882.383 where: short stacking energy: -401.010 Base-Backbone interact. energy: -1.410 local terms energy: -440.557143 where: bonds (distance) C4'-P energy: -85.515 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -62.906 tors. eta vs tors. theta energy: -119.958 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1307.513730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.513730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.966940 (E_RNA) where: Base-Base interactions energy: -903.955 where: short stacking energy: -373.682 Base-Backbone interact. energy: -1.115 local terms energy: -402.896899 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -115.610 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1271.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.394951 (E_RNA) where: Base-Base interactions energy: -874.108 where: short stacking energy: -402.857 Base-Backbone interact. energy: -0.903 local terms energy: -397.384136 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -78.597 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -112.016 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: 400 Temperature: 1.050000 Total energy: -1259.644314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.644314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.204483 (E_RNA) where: Base-Base interactions energy: -880.583 where: short stacking energy: -394.529 Base-Backbone interact. energy: -3.200 local terms energy: -376.421178 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -119.649 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: 400 Temperature: 1.100000 Total energy: -1143.876553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.876553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.984778 (E_RNA) where: Base-Base interactions energy: -803.335 where: short stacking energy: -357.822 Base-Backbone interact. energy: -0.145 local terms energy: -341.504881 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -89.625 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1174.970918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.970918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.567814 (E_RNA) where: Base-Base interactions energy: -815.019 where: short stacking energy: -345.507 Base-Backbone interact. energy: 0.704 local terms energy: -361.252509 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -81.915 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -101.971 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: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1138.542012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.542012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.218055 (E_RNA) where: Base-Base interactions energy: -780.265 where: short stacking energy: -323.759 Base-Backbone interact. energy: -0.712 local terms energy: -358.240908 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -96.573 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1020.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.649081 (E_RNA) where: Base-Base interactions energy: -707.192 where: short stacking energy: -305.391 Base-Backbone interact. energy: -1.535 local terms energy: -312.922197 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -72.600 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -962.214161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.214161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.376614 (E_RNA) where: Base-Base interactions energy: -663.124 where: short stacking energy: -277.045 Base-Backbone interact. energy: -1.625 local terms energy: -298.628003 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -73.143 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -68.068 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -996.553624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.553624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.528316 (E_RNA) where: Base-Base interactions energy: -689.305 where: short stacking energy: -290.107 Base-Backbone interact. energy: -0.740 local terms energy: -308.482796 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -79.344 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1329.097720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.097720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.902628 (E_RNA) where: Base-Base interactions energy: -902.701 where: short stacking energy: -401.331 Base-Backbone interact. energy: -0.634 local terms energy: -426.567570 where: bonds (distance) C4'-P energy: -82.701 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -118.161 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1315.819382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.819382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.178838 (E_RNA) where: Base-Base interactions energy: -910.466 where: short stacking energy: -393.944 Base-Backbone interact. energy: -0.571 local terms energy: -405.141647 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -80.148 flat angles C4'-P-C4' energy: -80.209 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -114.930 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1290.946376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.946376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.271145 (E_RNA) where: Base-Base interactions energy: -890.653 where: short stacking energy: -410.168 Base-Backbone interact. energy: 0.441 local terms energy: -401.059481 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -88.796 flat angles P-C4'-P energy: -61.344 tors. eta vs tors. theta energy: -117.313 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1213.487794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.487794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.102637 (E_RNA) where: Base-Base interactions energy: -848.126 where: short stacking energy: -362.348 Base-Backbone interact. energy: -0.470 local terms energy: -365.506683 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -98.262 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1157.030085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.030085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.439864 (E_RNA) where: Base-Base interactions energy: -780.474 where: short stacking energy: -340.104 Base-Backbone interact. energy: -1.647 local terms energy: -375.318862 where: bonds (distance) C4'-P energy: -78.498 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -77.367 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -89.099 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1162.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.002834 (E_RNA) where: Base-Base interactions energy: -819.009 where: short stacking energy: -345.214 Base-Backbone interact. energy: -0.524 local terms energy: -343.469803 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -89.388 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1133.597758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.597758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.227431 (E_RNA) where: Base-Base interactions energy: -772.883 where: short stacking energy: -323.715 Base-Backbone interact. energy: -1.161 local terms energy: -360.183241 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -99.143 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1043.626954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.626954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.404144 (E_RNA) where: Base-Base interactions energy: -738.628 where: short stacking energy: -304.915 Base-Backbone interact. energy: -0.385 local terms energy: -305.391493 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -52.911 tors. eta vs tors. theta energy: -73.958 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: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -981.727391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.727391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.291581 (E_RNA) where: Base-Base interactions energy: -695.827 where: short stacking energy: -286.838 Base-Backbone interact. energy: -0.932 local terms energy: -285.532365 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -61.463 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -940.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.729756 (E_RNA) where: Base-Base interactions energy: -657.357 where: short stacking energy: -263.553 Base-Backbone interact. energy: 0.320 local terms energy: -288.692795 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1334.084809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.647342 (E_RNA) where: Base-Base interactions energy: -913.060 where: short stacking energy: -400.778 Base-Backbone interact. energy: -1.432 local terms energy: -420.154718 where: bonds (distance) C4'-P energy: -83.588 bonds (distance) P-C4' energy: -72.982 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -61.360 tors. eta vs tors. theta energy: -116.298 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1335.904778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.904778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.198901 (E_RNA) where: Base-Base interactions energy: -926.683 where: short stacking energy: -434.462 Base-Backbone interact. energy: -0.415 local terms energy: -409.099949 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -130.124 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1278.867588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.867588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.246003 (E_RNA) where: Base-Base interactions energy: -878.358 where: short stacking energy: -382.011 Base-Backbone interact. energy: -0.503 local terms energy: -400.384365 where: bonds (distance) C4'-P energy: -75.685 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -116.118 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1228.023331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.023331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.641293 (E_RNA) where: Base-Base interactions energy: -849.109 where: short stacking energy: -366.111 Base-Backbone interact. energy: -0.510 local terms energy: -379.022621 where: bonds (distance) C4'-P energy: -71.652 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -85.691 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -103.436 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1186.069952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.069952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.503015 (E_RNA) where: Base-Base interactions energy: -818.001 where: short stacking energy: -347.199 Base-Backbone interact. energy: -0.496 local terms energy: -368.005882 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -97.759 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1133.301979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.301979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.136964 (E_RNA) where: Base-Base interactions energy: -786.288 where: short stacking energy: -317.225 Base-Backbone interact. energy: -0.019 local terms energy: -347.830319 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -79.477 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -89.171 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1116.130887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.130887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.245678 (E_RNA) where: Base-Base interactions energy: -759.125 where: short stacking energy: -331.503 Base-Backbone interact. energy: -3.374 local terms energy: -354.746609 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -97.782 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1036.682029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.682029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.431053 (E_RNA) where: Base-Base interactions energy: -723.610 where: short stacking energy: -296.294 Base-Backbone interact. energy: 5.897 local terms energy: -319.717308 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -75.902 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -961.698176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.698176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.281526 (E_RNA) where: Base-Base interactions energy: -664.869 where: short stacking energy: -284.985 Base-Backbone interact. energy: -1.305 local terms energy: -298.107507 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -958.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.576706 (E_RNA) where: Base-Base interactions energy: -655.716 where: short stacking energy: -270.294 Base-Backbone interact. energy: 0.958 local terms energy: -303.818792 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -65.065 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1364.123956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.123956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.733633 (E_RNA) where: Base-Base interactions energy: -947.492 where: short stacking energy: -420.821 Base-Backbone interact. energy: -1.290 local terms energy: -415.952511 where: bonds (distance) C4'-P energy: -78.222 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -118.356 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1294.401909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.401909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.967695 (E_RNA) where: Base-Base interactions energy: -886.242 where: short stacking energy: -384.797 Base-Backbone interact. energy: 0.310 local terms energy: -409.036442 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -113.834 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1274.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.871523 (E_RNA) where: Base-Base interactions energy: -860.645 where: short stacking energy: -389.518 Base-Backbone interact. energy: 0.053 local terms energy: -414.279487 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -118.693 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: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1224.196582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.196582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.702694 (E_RNA) where: Base-Base interactions energy: -833.415 where: short stacking energy: -356.925 Base-Backbone interact. energy: -0.907 local terms energy: -390.379989 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -107.298 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: 403 Temperature: 1.100000 Total energy: -1181.332087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.332087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.876333 (E_RNA) where: Base-Base interactions energy: -821.668 where: short stacking energy: -354.705 Base-Backbone interact. energy: 0.588 local terms energy: -360.796679 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -81.827 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -90.782 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1142.950317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.950317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.917442 (E_RNA) where: Base-Base interactions energy: -775.463 where: short stacking energy: -333.910 Base-Backbone interact. energy: 5.562 local terms energy: -374.016344 where: bonds (distance) C4'-P energy: -72.006 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -76.565 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -95.675 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1107.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.936500 (E_RNA) where: Base-Base interactions energy: -769.994 where: short stacking energy: -354.053 Base-Backbone interact. energy: -0.921 local terms energy: -337.020886 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -91.956 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -994.334353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.334353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.042496 (E_RNA) where: Base-Base interactions energy: -676.195 where: short stacking energy: -298.555 Base-Backbone interact. energy: 0.552 local terms energy: -319.399837 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -75.597 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: 403 Temperature: 1.300000 Total energy: -970.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.657070 (E_RNA) where: Base-Base interactions energy: -670.563 where: short stacking energy: -271.171 Base-Backbone interact. energy: -2.087 local terms energy: -299.006639 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -70.794 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -947.583534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.485116 (E_RNA) where: Base-Base interactions energy: -646.385 where: short stacking energy: -279.634 Base-Backbone interact. energy: -0.076 local terms energy: -302.023717 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -72.862 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1388.387240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.387240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.119714 (E_RNA) where: Base-Base interactions energy: -950.859 where: short stacking energy: -436.912 Base-Backbone interact. energy: -1.472 local terms energy: -436.788548 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -134.196 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1326.979088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.979088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.527092 (E_RNA) where: Base-Base interactions energy: -892.347 where: short stacking energy: -415.804 Base-Backbone interact. energy: -0.455 local terms energy: -434.724357 where: bonds (distance) C4'-P energy: -76.283 bonds (distance) P-C4' energy: -77.740 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -70.805 tors. eta vs tors. theta energy: -123.721 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1284.077169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.077169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.626462 (E_RNA) where: Base-Base interactions energy: -871.414 where: short stacking energy: -397.735 Base-Backbone interact. energy: -1.099 local terms energy: -412.113389 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -81.123 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -59.931 tors. eta vs tors. theta energy: -116.840 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1192.232575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.232575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.952070 (E_RNA) where: Base-Base interactions energy: -816.257 where: short stacking energy: -362.962 Base-Backbone interact. energy: 0.491 local terms energy: -377.185703 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -86.906 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -94.755 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1177.057549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.057549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.631750 (E_RNA) where: Base-Base interactions energy: -808.401 where: short stacking energy: -353.007 Base-Backbone interact. energy: 1.298 local terms energy: -370.528467 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -103.252 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1128.771539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.771539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.072955 (E_RNA) where: Base-Base interactions energy: -773.932 where: short stacking energy: -332.725 Base-Backbone interact. energy: 0.094 local terms energy: -355.235029 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -93.507 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1149.345133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.345133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.836358 (E_RNA) where: Base-Base interactions energy: -806.815 where: short stacking energy: -348.134 Base-Backbone interact. energy: 0.144 local terms energy: -343.165576 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -109.007 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1018.856727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.856727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.303936 (E_RNA) where: Base-Base interactions energy: -721.443 where: short stacking energy: -291.802 Base-Backbone interact. energy: -0.439 local terms energy: -297.422358 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. 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: -1011.545571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.545571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.188712 (E_RNA) where: Base-Base interactions energy: -684.735 where: short stacking energy: -275.939 Base-Backbone interact. energy: 0.105 local terms energy: -327.558436 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -77.555 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -941.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.219390 (E_RNA) where: Base-Base interactions energy: -654.820 where: short stacking energy: -262.686 Base-Backbone interact. energy: -1.205 local terms energy: -286.194878 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -68.788 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -63.894 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1372.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.698750 (E_RNA) where: Base-Base interactions energy: -944.795 where: short stacking energy: -426.549 Base-Backbone interact. energy: -0.755 local terms energy: -427.148339 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -82.529 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -130.139 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: 405 Temperature: 0.950000 Total energy: -1329.902113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.902113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.987241 (E_RNA) where: Base-Base interactions energy: -898.260 where: short stacking energy: -408.418 Base-Backbone interact. energy: -1.745 local terms energy: -430.982164 where: bonds (distance) C4'-P energy: -67.948 bonds (distance) P-C4' energy: -76.714 flat angles C4'-P-C4' energy: -91.099 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -125.777 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1280.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.269931 (E_RNA) where: Base-Base interactions energy: -881.000 where: short stacking energy: -390.146 Base-Backbone interact. energy: -2.158 local terms energy: -399.111318 where: bonds (distance) C4'-P energy: -73.511 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1206.677601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.677601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.736842 (E_RNA) where: Base-Base interactions energy: -825.785 where: short stacking energy: -360.347 Base-Backbone interact. energy: -1.059 local terms energy: -380.893417 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -98.282 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1166.518210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.041405 (E_RNA) where: Base-Base interactions energy: -778.475 where: short stacking energy: -328.554 Base-Backbone interact. energy: -1.857 local terms energy: -386.710008 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -87.543 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -99.600 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1154.679750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.679750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.435514 (E_RNA) where: Base-Base interactions energy: -796.173 where: short stacking energy: -347.839 Base-Backbone interact. energy: 0.641 local terms energy: -359.904115 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -79.324 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -88.483 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1110.066401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.528379 (E_RNA) where: Base-Base interactions energy: -773.761 where: short stacking energy: -321.934 Base-Backbone interact. energy: -0.913 local terms energy: -335.854161 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -79.854 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1005.090750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.090750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.513533 (E_RNA) where: Base-Base interactions energy: -704.150 where: short stacking energy: -292.678 Base-Backbone interact. energy: -0.568 local terms energy: -300.795788 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -72.313 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -988.613881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.613881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.957423 (E_RNA) where: Base-Base interactions energy: -667.589 where: short stacking energy: -288.914 Base-Backbone interact. energy: 1.938 local terms energy: -323.306361 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -74.966 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -949.902259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.902259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.567508 (E_RNA) where: Base-Base interactions energy: -651.844 where: short stacking energy: -280.388 Base-Backbone interact. energy: -1.567 local terms energy: -298.156753 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -63.193 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1386.274459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.274459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.816762 (E_RNA) where: Base-Base interactions energy: -949.541 where: short stacking energy: -429.398 Base-Backbone interact. energy: -1.339 local terms energy: -435.937427 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -93.547 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -130.731 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1331.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.157549 (E_RNA) where: Base-Base interactions energy: -897.554 where: short stacking energy: -417.614 Base-Backbone interact. energy: -0.623 local terms energy: -433.981004 where: bonds (distance) C4'-P energy: -82.091 bonds (distance) P-C4' energy: -80.221 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -121.255 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1259.364298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.364298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.716736 (E_RNA) where: Base-Base interactions energy: -864.466 where: short stacking energy: -388.516 Base-Backbone interact. energy: -0.866 local terms energy: -394.384922 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -84.185 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -111.645 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1241.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.285990 (E_RNA) where: Base-Base interactions energy: -850.802 where: short stacking energy: -378.809 Base-Backbone interact. energy: 2.086 local terms energy: -393.570037 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -77.612 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -111.354 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1176.048306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.048306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.156859 (E_RNA) where: Base-Base interactions energy: -812.168 where: short stacking energy: -349.657 Base-Backbone interact. energy: -1.133 local terms energy: -362.856406 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -102.845 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1153.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.165087 (E_RNA) where: Base-Base interactions energy: -795.904 where: short stacking energy: -345.447 Base-Backbone interact. energy: -0.531 local terms energy: -356.730583 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: 0.143 (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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1139.114157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.114157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.187072 (E_RNA) where: Base-Base interactions energy: -791.714 where: short stacking energy: -337.749 Base-Backbone interact. energy: -0.736 local terms energy: -347.737121 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -86.810 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1022.249564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.249564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.920934 (E_RNA) where: Base-Base interactions energy: -696.185 where: short stacking energy: -296.801 Base-Backbone interact. energy: -0.262 local terms energy: -326.473991 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -78.797 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -964.387380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.387380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.442453 (E_RNA) where: Base-Base interactions energy: -684.219 where: short stacking energy: -283.962 Base-Backbone interact. energy: -0.007 local terms energy: -281.216812 where: bonds (distance) C4'-P energy: -63.260 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -941.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.304937 (E_RNA) where: Base-Base interactions energy: -644.186 where: short stacking energy: -258.821 Base-Backbone interact. energy: -1.116 local terms energy: -297.002608 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -53.307 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1386.809934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.809934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.682506 (E_RNA) where: Base-Base interactions energy: -949.889 where: short stacking energy: -424.395 Base-Backbone interact. energy: -1.250 local terms energy: -436.544014 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -78.394 flat angles C4'-P-C4' energy: -90.246 flat angles P-C4'-P energy: -59.179 tors. eta vs tors. theta energy: -134.480 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1255.335559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.335559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.720245 (E_RNA) where: Base-Base interactions energy: -860.974 where: short stacking energy: -380.801 Base-Backbone interact. energy: -0.944 local terms energy: -393.802248 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -74.077 flat angles C4'-P-C4' energy: -82.828 flat angles P-C4'-P energy: -58.111 tors. eta vs tors. theta energy: -114.518 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1265.009991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.009991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.492727 (E_RNA) where: Base-Base interactions energy: -864.447 where: short stacking energy: -383.387 Base-Backbone interact. energy: -0.651 local terms energy: -400.395218 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -108.109 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1229.510490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.251379 (E_RNA) where: Base-Base interactions energy: -837.739 where: short stacking energy: -370.643 Base-Backbone interact. energy: -0.414 local terms energy: -392.099074 where: bonds (distance) C4'-P energy: -86.814 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -107.997 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1205.813614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.813614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.652977 (E_RNA) where: Base-Base interactions energy: -815.729 where: short stacking energy: -364.981 Base-Backbone interact. energy: 0.349 local terms energy: -391.272913 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -87.976 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -115.007 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1139.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.553415 (E_RNA) where: Base-Base interactions energy: -772.279 where: short stacking energy: -323.572 Base-Backbone interact. energy: 0.359 local terms energy: -367.634122 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -60.870 tors. eta vs tors. theta energy: -93.339 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1148.033507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.033507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.842112 (E_RNA) where: Base-Base interactions energy: -783.229 where: short stacking energy: -343.385 Base-Backbone interact. energy: 4.612 local terms energy: -370.225148 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -100.776 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -987.959643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.959643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.751213 (E_RNA) where: Base-Base interactions energy: -670.693 where: short stacking energy: -283.595 Base-Backbone interact. energy: -0.848 local terms energy: -317.210027 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -63.262 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: 407 Temperature: 1.300000 Total energy: -966.970640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.970640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.630102 (E_RNA) where: Base-Base interactions energy: -670.675 where: short stacking energy: -288.548 Base-Backbone interact. energy: -1.596 local terms energy: -295.358838 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -75.753 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -919.008499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.008499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.856306 (E_RNA) where: Base-Base interactions energy: -630.127 where: short stacking energy: -255.796 Base-Backbone interact. energy: 2.521 local terms energy: -292.250379 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -55.607 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1399.463926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.463926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.092027 (E_RNA) where: Base-Base interactions energy: -964.595 where: short stacking energy: -446.191 Base-Backbone interact. energy: -1.459 local terms energy: -434.038149 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -73.804 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -135.621 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1275.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.537451 (E_RNA) where: Base-Base interactions energy: -882.761 where: short stacking energy: -397.078 Base-Backbone interact. energy: -0.992 local terms energy: -391.783889 where: bonds (distance) C4'-P energy: -75.774 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -110.866 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1289.002646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.002646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.288945 (E_RNA) where: Base-Base interactions energy: -895.473 where: short stacking energy: -406.464 Base-Backbone interact. energy: 0.187 local terms energy: -394.003430 where: bonds (distance) C4'-P energy: -71.399 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -115.130 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1227.482476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.482476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.074427 (E_RNA) where: Base-Base interactions energy: -859.415 where: short stacking energy: -364.635 Base-Backbone interact. energy: -1.693 local terms energy: -366.966633 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -105.238 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1210.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.458567 (E_RNA) where: Base-Base interactions energy: -832.202 where: short stacking energy: -376.490 Base-Backbone interact. energy: -1.428 local terms energy: -377.828382 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -80.888 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -106.750 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1172.684036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.684036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.188893 (E_RNA) where: Base-Base interactions energy: -799.986 where: short stacking energy: -332.325 Base-Backbone interact. energy: -0.241 local terms energy: -372.962436 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -99.863 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1120.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.547394 (E_RNA) where: Base-Base interactions energy: -752.421 where: short stacking energy: -319.812 Base-Backbone interact. energy: 0.673 local terms energy: -369.798997 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -81.825 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -99.462 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: 408 Temperature: 1.250000 Total energy: -1028.430999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.919860 (E_RNA) where: Base-Base interactions energy: -688.196 where: short stacking energy: -296.185 Base-Backbone interact. energy: -1.845 local terms energy: -338.878316 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -71.480 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1021.916432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.916432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.984722 (E_RNA) where: Base-Base interactions energy: -724.189 where: short stacking energy: -315.105 Base-Backbone interact. energy: 1.640 local terms energy: -300.435981 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -74.594 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -956.448418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.448418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.031322 (E_RNA) where: Base-Base interactions energy: -657.234 where: short stacking energy: -269.367 Base-Backbone interact. energy: -1.543 local terms energy: -299.254230 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1400.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.006823 (E_RNA) where: Base-Base interactions energy: -961.852 where: short stacking energy: -434.803 Base-Backbone interact. energy: -1.114 local terms energy: -438.040631 where: bonds (distance) C4'-P energy: -82.140 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -123.722 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1302.413695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.413695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.714914 (E_RNA) where: Base-Base interactions energy: -891.683 where: short stacking energy: -396.132 Base-Backbone interact. energy: -2.242 local terms energy: -408.789829 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -58.494 tors. eta vs tors. theta energy: -117.036 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1246.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.754157 (E_RNA) where: Base-Base interactions energy: -858.853 where: short stacking energy: -363.190 Base-Backbone interact. energy: -1.177 local terms energy: -386.724223 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -104.487 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1250.558186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.558186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.526564 (E_RNA) where: Base-Base interactions energy: -862.442 where: short stacking energy: -375.629 Base-Backbone interact. energy: -0.340 local terms energy: -388.744585 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -114.397 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1171.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.825639 (E_RNA) where: Base-Base interactions energy: -808.893 where: short stacking energy: -347.504 Base-Backbone interact. energy: -0.186 local terms energy: -362.746335 where: bonds (distance) C4'-P energy: -65.365 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -95.335 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1180.732631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.732631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.113111 (E_RNA) where: Base-Base interactions energy: -803.072 where: short stacking energy: -343.621 Base-Backbone interact. energy: -0.009 local terms energy: -378.031753 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -96.421 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1106.220337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.220337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.327647 (E_RNA) where: Base-Base interactions energy: -753.419 where: short stacking energy: -339.270 Base-Backbone interact. energy: -0.735 local terms energy: -353.174429 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -98.946 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1030.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.379133 (E_RNA) where: Base-Base interactions energy: -713.333 where: short stacking energy: -305.179 Base-Backbone interact. energy: 1.871 local terms energy: -319.917162 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -89.474 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -989.188437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.188437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.806645 (E_RNA) where: Base-Base interactions energy: -671.045 where: short stacking energy: -277.973 Base-Backbone interact. energy: -1.389 local terms energy: -317.372075 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -84.038 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -971.651812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.651812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.064052 (E_RNA) where: Base-Base interactions energy: -661.320 where: short stacking energy: -270.424 Base-Backbone interact. energy: -0.499 local terms energy: -310.245188 where: bonds (distance) C4'-P energy: -69.675 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1385.056911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.056911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.281447 (E_RNA) where: Base-Base interactions energy: -964.997 where: short stacking energy: -444.510 Base-Backbone interact. energy: -0.747 local terms energy: -419.538312 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -136.443 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1307.013484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.013484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.749933 (E_RNA) where: Base-Base interactions energy: -905.485 where: short stacking energy: -393.993 Base-Backbone interact. energy: -1.429 local terms energy: -400.835847 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -88.612 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -110.047 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1305.649001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.649001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.896700 (E_RNA) where: Base-Base interactions energy: -878.651 where: short stacking energy: -402.630 Base-Backbone interact. energy: 0.461 local terms energy: -427.706285 where: bonds (distance) C4'-P energy: -81.528 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -121.576 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1222.909329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.909329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.019050 (E_RNA) where: Base-Base interactions energy: -830.291 where: short stacking energy: -373.976 Base-Backbone interact. energy: -0.935 local terms energy: -392.793249 where: bonds (distance) C4'-P energy: -71.134 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -102.640 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1174.599168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.599168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.083799 (E_RNA) where: Base-Base interactions energy: -804.427 where: short stacking energy: -332.623 Base-Backbone interact. energy: 0.050 local terms energy: -370.705995 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -71.248 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -88.556 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1118.052409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.052409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.790327 (E_RNA) where: Base-Base interactions energy: -760.542 where: short stacking energy: -321.318 Base-Backbone interact. energy: -0.951 local terms energy: -357.296575 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -77.546 flat angles C4'-P-C4' energy: -85.725 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -86.721 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1080.058321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.058321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.724106 (E_RNA) where: Base-Base interactions energy: -732.338 where: short stacking energy: -316.750 Base-Backbone interact. energy: -0.328 local terms energy: -348.058262 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -89.409 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1064.772447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.772447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.092838 (E_RNA) where: Base-Base interactions energy: -757.580 where: short stacking energy: -321.015 Base-Backbone interact. energy: 2.269 local terms energy: -309.782623 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -94.809 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1049.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.708559 (E_RNA) where: Base-Base interactions energy: -712.899 where: short stacking energy: -276.623 Base-Backbone interact. energy: -0.320 local terms energy: -337.490471 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -70.783 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -85.161 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -966.358872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.358872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.975640 (E_RNA) where: Base-Base interactions energy: -660.087 where: short stacking energy: -278.345 Base-Backbone interact. energy: -1.368 local terms energy: -305.521437 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -72.635 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1374.324382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.324382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.969531 (E_RNA) where: Base-Base interactions energy: -927.863 where: short stacking energy: -424.143 Base-Backbone interact. energy: -2.405 local terms energy: -444.701568 where: bonds (distance) C4'-P energy: -80.171 bonds (distance) P-C4' energy: -84.177 flat angles C4'-P-C4' energy: -90.519 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -128.753 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1315.738224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.738224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.000174 (E_RNA) where: Base-Base interactions energy: -901.820 where: short stacking energy: -410.074 Base-Backbone interact. energy: -1.031 local terms energy: -413.149915 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -71.293 flat angles C4'-P-C4' energy: -85.202 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -119.605 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1273.633944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.633944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.878647 (E_RNA) where: Base-Base interactions energy: -875.038 where: short stacking energy: -385.431 Base-Backbone interact. energy: -0.313 local terms energy: -398.528505 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -85.219 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -107.502 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1254.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.246575 (E_RNA) where: Base-Base interactions energy: -853.405 where: short stacking energy: -393.667 Base-Backbone interact. energy: 0.134 local terms energy: -401.976116 where: bonds (distance) C4'-P energy: -73.414 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -105.772 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1193.588683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.588683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.319142 (E_RNA) where: Base-Base interactions energy: -815.081 where: short stacking energy: -357.816 Base-Backbone interact. energy: 0.016 local terms energy: -379.254645 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -80.396 flat angles C4'-P-C4' energy: -79.161 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -102.749 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1128.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.853245 (E_RNA) where: Base-Base interactions energy: -771.654 where: short stacking energy: -345.145 Base-Backbone interact. energy: -0.797 local terms energy: -356.401748 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -99.796 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1097.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.753471 (E_RNA) where: Base-Base interactions energy: -765.454 where: short stacking energy: -307.957 Base-Backbone interact. energy: 1.936 local terms energy: -335.235376 where: bonds (distance) C4'-P energy: -71.944 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -83.299 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1042.451077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.451077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.448782 (E_RNA) where: Base-Base interactions energy: -718.445 where: short stacking energy: -294.411 Base-Backbone interact. energy: -0.873 local terms energy: -324.130450 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -75.236 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1053.699036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.699036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.423550 (E_RNA) where: Base-Base interactions energy: -729.236 where: short stacking energy: -299.703 Base-Backbone interact. energy: 3.862 local terms energy: -329.049495 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -77.690 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -72.368 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -966.884957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.884957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.234678 (E_RNA) where: Base-Base interactions energy: -680.828 where: short stacking energy: -276.146 Base-Backbone interact. energy: -0.020 local terms energy: -286.386955 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1379.585713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.585713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.939912 (E_RNA) where: Base-Base interactions energy: -931.442 where: short stacking energy: -414.880 Base-Backbone interact. energy: -1.686 local terms energy: -446.811905 where: bonds (distance) C4'-P energy: -78.583 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -90.713 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -130.630 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1340.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.301547 (E_RNA) where: Base-Base interactions energy: -938.510 where: short stacking energy: -412.134 Base-Backbone interact. energy: -0.405 local terms energy: -402.386694 where: bonds (distance) C4'-P energy: -78.565 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -88.383 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -109.387 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: -1262.781694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.781694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.898456 (E_RNA) where: Base-Base interactions energy: -868.051 where: short stacking energy: -378.465 Base-Backbone interact. energy: -0.742 local terms energy: -394.105359 where: bonds (distance) C4'-P energy: -75.351 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -86.368 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -108.130 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1231.574939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.574939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.799294 (E_RNA) where: Base-Base interactions energy: -845.062 where: short stacking energy: -380.323 Base-Backbone interact. energy: 0.448 local terms energy: -387.184800 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -108.943 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1209.239519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.239519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.117376 (E_RNA) where: Base-Base interactions energy: -823.423 where: short stacking energy: -360.764 Base-Backbone interact. energy: -0.536 local terms energy: -386.157735 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -96.414 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1092.042906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.042906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.224130 (E_RNA) where: Base-Base interactions energy: -746.551 where: short stacking energy: -307.531 Base-Backbone interact. energy: 0.466 local terms energy: -346.138233 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1110.855079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.855079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.179152 (E_RNA) where: Base-Base interactions energy: -770.440 where: short stacking energy: -325.193 Base-Backbone interact. energy: -1.031 local terms energy: -339.707834 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -85.595 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1029.450556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.450556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.599156 (E_RNA) where: Base-Base interactions energy: -709.181 where: short stacking energy: -304.449 Base-Backbone interact. energy: -1.718 local terms energy: -319.700092 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -76.774 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1050.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.564299 (E_RNA) where: Base-Base interactions energy: -720.500 where: short stacking energy: -297.196 Base-Backbone interact. energy: -2.717 local terms energy: -328.346782 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -70.634 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -939.030274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.030274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.459129 (E_RNA) where: Base-Base interactions energy: -637.206 where: short stacking energy: -277.908 Base-Backbone interact. energy: -1.027 local terms energy: -302.225982 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -66.952 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -75.848 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1401.617531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.617531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.022731 (E_RNA) where: Base-Base interactions energy: -960.315 where: short stacking energy: -455.109 Base-Backbone interact. energy: -0.370 local terms energy: -441.337575 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -89.956 flat angles P-C4'-P energy: -64.212 tors. eta vs tors. theta energy: -131.678 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1350.250530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.250530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.836349 (E_RNA) where: Base-Base interactions energy: -934.928 where: short stacking energy: -402.547 Base-Backbone interact. energy: -0.501 local terms energy: -416.407098 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -85.623 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -118.277 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1275.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.409685 (E_RNA) where: Base-Base interactions energy: -863.410 where: short stacking energy: -396.861 Base-Backbone interact. energy: -0.739 local terms energy: -411.261038 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -79.809 flat angles C4'-P-C4' energy: -82.040 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -111.669 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1236.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.329737 (E_RNA) where: Base-Base interactions energy: -842.378 where: short stacking energy: -375.690 Base-Backbone interact. energy: -0.861 local terms energy: -394.090856 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -107.562 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1190.015648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.015648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.732604 (E_RNA) where: Base-Base interactions energy: -821.019 where: short stacking energy: -353.578 Base-Backbone interact. energy: -0.777 local terms energy: -368.936932 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -81.849 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1143.931036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.931036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.406009 (E_RNA) where: Base-Base interactions energy: -781.675 where: short stacking energy: -336.635 Base-Backbone interact. energy: -0.895 local terms energy: -361.836351 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -102.213 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1091.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.073953 (E_RNA) where: Base-Base interactions energy: -741.664 where: short stacking energy: -318.734 Base-Backbone interact. energy: -0.872 local terms energy: -349.537795 where: bonds (distance) C4'-P energy: -70.477 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -86.985 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1113.324295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.324295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.746831 (E_RNA) where: Base-Base interactions energy: -767.743 where: short stacking energy: -308.947 Base-Backbone interact. energy: -1.390 local terms energy: -344.613836 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -93.863 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1014.018050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.018050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.024493 (E_RNA) where: Base-Base interactions energy: -694.474 where: short stacking energy: -278.264 Base-Backbone interact. energy: -1.249 local terms energy: -319.301983 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -70.022 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -960.854598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.854598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.345861 (E_RNA) where: Base-Base interactions energy: -655.243 where: short stacking energy: -267.046 Base-Backbone interact. energy: 2.953 local terms energy: -309.056134 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -64.192 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1389.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.772012 (E_RNA) where: Base-Base interactions energy: -948.985 where: short stacking energy: -421.403 Base-Backbone interact. energy: -0.987 local terms energy: -439.799829 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -84.328 flat angles C4'-P-C4' energy: -90.953 flat angles P-C4'-P energy: -70.680 tors. eta vs tors. theta energy: -122.949 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: 414 Temperature: 0.950000 Total energy: -1333.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.057131 (E_RNA) where: Base-Base interactions energy: -929.963 where: short stacking energy: -403.029 Base-Backbone interact. energy: -2.060 local terms energy: -405.034005 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -65.245 tors. eta vs tors. theta energy: -118.120 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1258.865663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.865663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.223557 (E_RNA) where: Base-Base interactions energy: -865.700 where: short stacking energy: -372.485 Base-Backbone interact. energy: 2.079 local terms energy: -395.602329 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -104.568 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1223.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.408047 (E_RNA) where: Base-Base interactions energy: -849.801 where: short stacking energy: -357.268 Base-Backbone interact. energy: 0.787 local terms energy: -375.393845 where: bonds (distance) C4'-P energy: -68.659 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -100.135 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1217.497379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.497379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.975819 (E_RNA) where: Base-Base interactions energy: -830.674 where: short stacking energy: -359.834 Base-Backbone interact. energy: -0.458 local terms energy: -386.843540 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -107.971 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1178.155695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.155695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.522517 (E_RNA) where: Base-Base interactions energy: -817.923 where: short stacking energy: -337.642 Base-Backbone interact. energy: 0.630 local terms energy: -361.229342 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -96.201 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1123.233622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.233622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.863025 (E_RNA) where: Base-Base interactions energy: -777.945 where: short stacking energy: -341.557 Base-Backbone interact. energy: -1.491 local terms energy: -344.426949 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -99.959 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1051.829128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.829128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.176787 (E_RNA) where: Base-Base interactions energy: -732.438 where: short stacking energy: -301.116 Base-Backbone interact. energy: -0.935 local terms energy: -318.804700 where: bonds (distance) C4'-P energy: -69.037 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -79.306 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -977.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.825610 (E_RNA) where: Base-Base interactions energy: -703.676 where: short stacking energy: -295.862 Base-Backbone interact. energy: -0.436 local terms energy: -273.713153 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -69.530 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -980.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.372943 (E_RNA) where: Base-Base interactions energy: -670.074 where: short stacking energy: -281.874 Base-Backbone interact. energy: -0.352 local terms energy: -311.946866 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 2.359 (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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1362.603269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.603269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.822456 (E_RNA) where: Base-Base interactions energy: -943.714 where: short stacking energy: -426.542 Base-Backbone interact. energy: -1.558 local terms energy: -417.551333 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -85.179 flat angles P-C4'-P energy: -59.233 tors. eta vs tors. theta energy: -120.239 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1311.623492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.623492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.901779 (E_RNA) where: Base-Base interactions energy: -899.479 where: short stacking energy: -411.089 Base-Backbone interact. energy: -0.581 local terms energy: -411.842354 where: bonds (distance) C4'-P energy: -72.435 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -117.490 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1291.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.429419 (E_RNA) where: Base-Base interactions energy: -888.939 where: short stacking energy: -384.490 Base-Backbone interact. energy: 0.164 local terms energy: -403.655020 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -115.549 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1205.631184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.631184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.295237 (E_RNA) where: Base-Base interactions energy: -838.224 where: short stacking energy: -364.165 Base-Backbone interact. energy: -0.763 local terms energy: -367.307860 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -101.537 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1186.537151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.537151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.234467 (E_RNA) where: Base-Base interactions energy: -810.519 where: short stacking energy: -360.564 Base-Backbone interact. energy: 0.034 local terms energy: -376.749638 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -99.395 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1176.070772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.070772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.401759 (E_RNA) where: Base-Base interactions energy: -823.662 where: short stacking energy: -346.566 Base-Backbone interact. energy: -1.092 local terms energy: -351.647507 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -83.540 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -99.240 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1119.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.813076 (E_RNA) where: Base-Base interactions energy: -770.273 where: short stacking energy: -333.893 Base-Backbone interact. energy: 0.695 local terms energy: -350.235304 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -89.164 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1046.422286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.422286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.444953 (E_RNA) where: Base-Base interactions energy: -716.406 where: short stacking energy: -293.777 Base-Backbone interact. energy: 6.671 local terms energy: -337.709709 where: bonds (distance) C4'-P energy: -66.920 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -75.405 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -986.682547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.682547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.743764 (E_RNA) where: Base-Base interactions energy: -672.755 where: short stacking energy: -288.161 Base-Backbone interact. energy: -1.221 local terms energy: -313.767840 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -64.081 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -956.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.800944 (E_RNA) where: Base-Base interactions energy: -664.148 where: short stacking energy: -266.400 Base-Backbone interact. energy: 2.565 local terms energy: -295.218460 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -65.737 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1369.918393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.918393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.517510 (E_RNA) where: Base-Base interactions energy: -943.854 where: short stacking energy: -417.377 Base-Backbone interact. energy: 0.770 local terms energy: -427.433120 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -94.211 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -124.462 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1313.053153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.053153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.125284 (E_RNA) where: Base-Base interactions energy: -917.064 where: short stacking energy: -408.176 Base-Backbone interact. energy: 0.891 local terms energy: -396.952041 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1293.099038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.099038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.194973 (E_RNA) where: Base-Base interactions energy: -888.231 where: short stacking energy: -401.674 Base-Backbone interact. energy: -1.140 local terms energy: -404.823866 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -120.633 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1180.837306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.837306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.667658 (E_RNA) where: Base-Base interactions energy: -800.562 where: short stacking energy: -354.147 Base-Backbone interact. energy: 0.128 local terms energy: -381.233460 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -102.013 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1184.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.037235 (E_RNA) where: Base-Base interactions energy: -822.859 where: short stacking energy: -354.302 Base-Backbone interact. energy: -1.238 local terms energy: -360.940331 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -79.952 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -92.421 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1153.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.010697 (E_RNA) where: Base-Base interactions energy: -807.463 where: short stacking energy: -338.756 Base-Backbone interact. energy: 2.232 local terms energy: -348.779261 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -78.313 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1121.822542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.822542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.767455 (E_RNA) where: Base-Base interactions energy: -763.783 where: short stacking energy: -330.859 Base-Backbone interact. energy: 2.015 local terms energy: -360.998941 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -94.725 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1034.829980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.829980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.296067 (E_RNA) where: Base-Base interactions energy: -716.960 where: short stacking energy: -322.642 Base-Backbone interact. energy: -0.831 local terms energy: -318.504504 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -82.089 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -994.769223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.769223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.474050 (E_RNA) where: Base-Base interactions energy: -697.820 where: short stacking energy: -293.390 Base-Backbone interact. energy: -1.440 local terms energy: -296.214416 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -75.730 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -953.539498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.539498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.091181 (E_RNA) where: Base-Base interactions energy: -647.536 where: short stacking energy: -261.980 Base-Backbone interact. energy: 0.007 local terms energy: -306.561699 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -77.556 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -60.501 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1375.567100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.567100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.908811 (E_RNA) where: Base-Base interactions energy: -971.063 where: short stacking energy: -418.740 Base-Backbone interact. energy: -1.264 local terms energy: -404.582223 where: bonds (distance) C4'-P energy: -72.966 bonds (distance) P-C4' energy: -67.042 flat angles C4'-P-C4' energy: -81.114 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -119.164 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1339.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.343532 (E_RNA) where: Base-Base interactions energy: -936.314 where: short stacking energy: -426.902 Base-Backbone interact. energy: -0.432 local terms energy: -403.597302 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -129.027 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1284.999770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.999770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.221308 (E_RNA) where: Base-Base interactions energy: -891.302 where: short stacking energy: -399.165 Base-Backbone interact. energy: 0.441 local terms energy: -394.360182 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -85.738 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -115.569 Dist. restrs. and SS energy: 0.222 (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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1221.607457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.607457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.084081 (E_RNA) where: Base-Base interactions energy: -839.787 where: short stacking energy: -362.459 Base-Backbone interact. energy: 0.864 local terms energy: -383.160867 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -82.154 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -102.509 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1190.054013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.054013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.339400 (E_RNA) where: Base-Base interactions energy: -812.307 where: short stacking energy: -367.752 Base-Backbone interact. energy: -1.638 local terms energy: -376.394826 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -84.120 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -103.928 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1175.293254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.293254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.499056 (E_RNA) where: Base-Base interactions energy: -806.289 where: short stacking energy: -355.889 Base-Backbone interact. energy: -0.280 local terms energy: -368.930664 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -105.877 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1109.683752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.683752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.598054 (E_RNA) where: Base-Base interactions energy: -782.489 where: short stacking energy: -322.282 Base-Backbone interact. energy: 3.394 local terms energy: -331.503013 where: bonds (distance) C4'-P energy: -65.775 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -82.215 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -81.649 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1001.228860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.828008 (E_RNA) where: Base-Base interactions energy: -690.268 where: short stacking energy: -291.149 Base-Backbone interact. energy: 1.569 local terms energy: -313.128330 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -68.147 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1018.585425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.585425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.093258 (E_RNA) where: Base-Base interactions energy: -710.270 where: short stacking energy: -307.732 Base-Backbone interact. energy: -0.900 local terms energy: -307.922978 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -74.522 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -982.913596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.913596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.660519 (E_RNA) where: Base-Base interactions energy: -676.415 where: short stacking energy: -283.867 Base-Backbone interact. energy: -1.623 local terms energy: -305.622488 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -75.623 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -73.324 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1391.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.984401 (E_RNA) where: Base-Base interactions energy: -941.281 where: short stacking energy: -439.442 Base-Backbone interact. energy: -0.780 local terms energy: -449.923558 where: bonds (distance) C4'-P energy: -88.810 bonds (distance) P-C4' energy: -85.855 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -61.885 tors. eta vs tors. theta energy: -125.305 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1344.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.843085 (E_RNA) where: Base-Base interactions energy: -929.195 where: short stacking energy: -405.288 Base-Backbone interact. energy: -1.188 local terms energy: -415.459667 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -77.482 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -125.907 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1270.143827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.143827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.377318 (E_RNA) where: Base-Base interactions energy: -863.918 where: short stacking energy: -364.982 Base-Backbone interact. energy: -0.269 local terms energy: -406.191202 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -77.549 flat angles C4'-P-C4' energy: -80.934 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -112.045 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1233.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.386722 (E_RNA) where: Base-Base interactions energy: -852.330 where: short stacking energy: -365.804 Base-Backbone interact. energy: 1.557 local terms energy: -383.613714 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -78.163 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -104.841 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1174.229540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.229540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.761884 (E_RNA) where: Base-Base interactions energy: -797.523 where: short stacking energy: -348.224 Base-Backbone interact. energy: 0.726 local terms energy: -377.964788 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -69.651 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -99.371 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1149.736198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.736198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.177494 (E_RNA) where: Base-Base interactions energy: -784.561 where: short stacking energy: -328.029 Base-Backbone interact. energy: -0.286 local terms energy: -365.329877 where: bonds (distance) C4'-P energy: -70.995 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -75.551 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -92.661 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1148.203936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.203936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.952896 (E_RNA) where: Base-Base interactions energy: -791.363 where: short stacking energy: -354.349 Base-Backbone interact. energy: -0.915 local terms energy: -356.675504 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -96.903 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1018.578357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.578357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.904964 (E_RNA) where: Base-Base interactions energy: -710.479 where: short stacking energy: -292.124 Base-Backbone interact. energy: -0.485 local terms energy: -307.940798 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -66.163 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -59.895 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -966.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.540131 (E_RNA) where: Base-Base interactions energy: -683.531 where: short stacking energy: -279.124 Base-Backbone interact. energy: -2.684 local terms energy: -281.325626 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -68.274 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -966.086929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.086929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.115806 (E_RNA) where: Base-Base interactions energy: -681.340 where: short stacking energy: -288.924 Base-Backbone interact. energy: -2.784 local terms energy: -283.991766 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -74.021 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1375.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.403417 (E_RNA) where: Base-Base interactions energy: -948.233 where: short stacking energy: -428.147 Base-Backbone interact. energy: 0.032 local terms energy: -428.201902 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -127.246 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1341.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.682817 (E_RNA) where: Base-Base interactions energy: -929.095 where: short stacking energy: -404.717 Base-Backbone interact. energy: 0.261 local terms energy: -413.848863 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -116.388 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1297.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.269974 (E_RNA) where: Base-Base interactions energy: -899.169 where: short stacking energy: -401.601 Base-Backbone interact. energy: 2.634 local terms energy: -401.734796 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -115.318 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1274.839268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.839268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.479251 (E_RNA) where: Base-Base interactions energy: -860.997 where: short stacking energy: -382.410 Base-Backbone interact. energy: -2.181 local terms energy: -412.301002 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -62.528 tors. eta vs tors. theta energy: -115.051 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1195.185578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.185578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.608698 (E_RNA) where: Base-Base interactions energy: -811.989 where: short stacking energy: -350.995 Base-Backbone interact. energy: -0.311 local terms energy: -383.308670 where: bonds (distance) C4'-P energy: -75.342 bonds (distance) P-C4' energy: -68.520 flat angles C4'-P-C4' energy: -87.443 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -103.619 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1157.078494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.078494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.323317 (E_RNA) where: Base-Base interactions energy: -821.929 where: short stacking energy: -347.881 Base-Backbone interact. energy: 2.352 local terms energy: -337.746870 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -93.913 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1139.828376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.828376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.121343 (E_RNA) where: Base-Base interactions energy: -800.071 where: short stacking energy: -329.846 Base-Backbone interact. energy: 0.075 local terms energy: -340.126255 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -87.881 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1025.005718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.005718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.414637 (E_RNA) where: Base-Base interactions energy: -714.931 where: short stacking energy: -297.853 Base-Backbone interact. energy: 0.918 local terms energy: -311.402069 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -68.209 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -987.931284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.931284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.235292 (E_RNA) where: Base-Base interactions energy: -678.440 where: short stacking energy: -284.194 Base-Backbone interact. energy: -1.471 local terms energy: -309.324133 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -79.025 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -937.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.191398 (E_RNA) where: Base-Base interactions energy: -646.802 where: short stacking energy: -259.319 Base-Backbone interact. energy: 0.301 local terms energy: -291.690458 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -57.717 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1363.533234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.533234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.858799 (E_RNA) where: Base-Base interactions energy: -942.740 where: short stacking energy: -421.301 Base-Backbone interact. energy: -1.078 local terms energy: -422.041007 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -64.065 tors. eta vs tors. theta energy: -121.109 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1348.427778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.427778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.118935 (E_RNA) where: Base-Base interactions energy: -922.529 where: short stacking energy: -412.685 Base-Backbone interact. energy: -1.272 local terms energy: -425.317719 where: bonds (distance) C4'-P energy: -74.213 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -83.427 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -120.318 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1297.098817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.098817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.516068 (E_RNA) where: Base-Base interactions energy: -908.519 where: short stacking energy: -388.792 Base-Backbone interact. energy: -1.071 local terms energy: -387.925639 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -68.799 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: -114.236 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1245.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.832791 (E_RNA) where: Base-Base interactions energy: -860.255 where: short stacking energy: -377.899 Base-Backbone interact. energy: -0.611 local terms energy: -384.966862 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -77.603 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -61.398 tors. eta vs tors. theta energy: -105.370 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1187.307257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.206763 (E_RNA) where: Base-Base interactions energy: -810.290 where: short stacking energy: -354.840 Base-Backbone interact. energy: -0.263 local terms energy: -377.653927 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -82.038 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -98.123 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1175.024629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.024629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.531770 (E_RNA) where: Base-Base interactions energy: -807.841 where: short stacking energy: -353.262 Base-Backbone interact. energy: 3.609 local terms energy: -371.299508 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -80.609 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -107.427 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1126.751241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.751241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.009649 (E_RNA) where: Base-Base interactions energy: -782.079 where: short stacking energy: -313.336 Base-Backbone interact. energy: -0.396 local terms energy: -344.534332 where: bonds (distance) C4'-P energy: -71.340 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -99.691 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1030.516545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.058451 (E_RNA) where: Base-Base interactions energy: -706.417 where: short stacking energy: -304.385 Base-Backbone interact. energy: -0.991 local terms energy: -323.650424 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -82.733 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1044.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.169979 (E_RNA) where: Base-Base interactions energy: -716.672 where: short stacking energy: -302.730 Base-Backbone interact. energy: -1.608 local terms energy: -326.889772 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -81.258 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -85.717 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -966.326241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.326241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.947069 (E_RNA) where: Base-Base interactions energy: -691.106 where: short stacking energy: -264.604 Base-Backbone interact. energy: 3.593 local terms energy: -279.434179 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -65.093 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1387.584831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.584831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.056852 (E_RNA) where: Base-Base interactions energy: -941.973 where: short stacking energy: -423.054 Base-Backbone interact. energy: -0.853 local terms energy: -445.231106 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -88.202 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -70.343 tors. eta vs tors. theta energy: -127.782 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1338.288741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.288741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.559477 (E_RNA) where: Base-Base interactions energy: -922.351 where: short stacking energy: -415.897 Base-Backbone interact. energy: -1.361 local terms energy: -414.847808 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -62.933 tors. eta vs tors. theta energy: -126.907 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1269.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.549949 (E_RNA) where: Base-Base interactions energy: -887.222 where: short stacking energy: -382.139 Base-Backbone interact. energy: -0.429 local terms energy: -382.899327 where: bonds (distance) C4'-P energy: -77.472 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -110.994 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1246.771134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.771134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.170250 (E_RNA) where: Base-Base interactions energy: -857.026 where: short stacking energy: -375.732 Base-Backbone interact. energy: -1.104 local terms energy: -389.040153 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -76.850 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -107.930 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1174.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.870637 (E_RNA) where: Base-Base interactions energy: -813.485 where: short stacking energy: -356.772 Base-Backbone interact. energy: -1.037 local terms energy: -361.348962 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -107.274 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1195.611142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.611142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.111524 (E_RNA) where: Base-Base interactions energy: -824.744 where: short stacking energy: -336.775 Base-Backbone interact. energy: -1.868 local terms energy: -369.499497 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -100.238 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1125.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.605458 (E_RNA) where: Base-Base interactions energy: -775.705 where: short stacking energy: -332.132 Base-Backbone interact. energy: -1.121 local terms energy: -349.779512 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -91.505 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1029.163083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.163083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.089245 (E_RNA) where: Base-Base interactions energy: -713.755 where: short stacking energy: -298.415 Base-Backbone interact. energy: -0.895 local terms energy: -315.438714 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -59.053 tors. eta vs tors. theta energy: -73.954 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -990.353985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.353985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.748583 (E_RNA) where: Base-Base interactions energy: -692.285 where: short stacking energy: -302.982 Base-Backbone interact. energy: -0.450 local terms energy: -298.013512 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -74.872 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -964.551131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.551131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.118143 (E_RNA) where: Base-Base interactions energy: -672.430 where: short stacking energy: -283.423 Base-Backbone interact. energy: 3.834 local terms energy: -296.522011 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -74.590 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1362.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.261610 (E_RNA) where: Base-Base interactions energy: -945.727 where: short stacking energy: -419.518 Base-Backbone interact. energy: 0.321 local terms energy: -417.856205 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -60.952 tors. eta vs tors. theta energy: -122.189 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1298.597176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.597176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.961318 (E_RNA) where: Base-Base interactions energy: -893.802 where: short stacking energy: -410.063 Base-Backbone interact. energy: -0.623 local terms energy: -404.536471 where: bonds (distance) C4'-P energy: -64.089 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -85.499 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -117.710 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1291.638852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.638852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.096753 (E_RNA) where: Base-Base interactions energy: -888.795 where: short stacking energy: -396.932 Base-Backbone interact. energy: -0.129 local terms energy: -403.173089 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -120.305 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1248.312407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.312407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.810999 (E_RNA) where: Base-Base interactions energy: -869.392 where: short stacking energy: -378.043 Base-Backbone interact. energy: 2.140 local terms energy: -381.559283 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -114.432 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1200.541547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.541547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.824462 (E_RNA) where: Base-Base interactions energy: -818.822 where: short stacking energy: -348.445 Base-Backbone interact. energy: -1.489 local terms energy: -380.513478 where: bonds (distance) C4'-P energy: -69.230 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -111.315 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1164.799807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.799807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.949779 (E_RNA) where: Base-Base interactions energy: -795.646 where: short stacking energy: -347.271 Base-Backbone interact. energy: 0.034 local terms energy: -370.337241 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -79.931 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -99.563 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1131.117034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.117034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.928976 (E_RNA) where: Base-Base interactions energy: -794.965 where: short stacking energy: -331.458 Base-Backbone interact. energy: -1.258 local terms energy: -335.706011 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -89.104 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -979.894235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.894235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.081062 (E_RNA) where: Base-Base interactions energy: -666.218 where: short stacking energy: -289.170 Base-Backbone interact. energy: -1.547 local terms energy: -313.316288 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -67.277 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -960.678678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.678678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.489268 (E_RNA) where: Base-Base interactions energy: -674.682 where: short stacking energy: -272.433 Base-Backbone interact. energy: 2.507 local terms energy: -291.313670 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -966.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.574339 (E_RNA) where: Base-Base interactions energy: -661.949 where: short stacking energy: -266.875 Base-Backbone interact. energy: 1.744 local terms energy: -308.369147 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1375.132043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.132043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.369203 (E_RNA) where: Base-Base interactions energy: -956.109 where: short stacking energy: -437.948 Base-Backbone interact. energy: -1.341 local terms energy: -417.919494 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -68.547 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -62.238 tors. eta vs tors. theta energy: -131.102 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1275.369171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.369171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.535790 (E_RNA) where: Base-Base interactions energy: -875.482 where: short stacking energy: -386.714 Base-Backbone interact. energy: -0.689 local terms energy: -399.364642 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -90.276 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -107.326 Dist. restrs. and SS energy: 0.167 (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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1297.273602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.273602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.811549 (E_RNA) where: Base-Base interactions energy: -887.434 where: short stacking energy: -376.715 Base-Backbone interact. energy: -1.011 local terms energy: -409.367327 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -69.453 flat angles C4'-P-C4' energy: -90.685 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -112.385 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1233.867396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.867396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.205680 (E_RNA) where: Base-Base interactions energy: -840.893 where: short stacking energy: -374.049 Base-Backbone interact. energy: -0.611 local terms energy: -392.701014 where: bonds (distance) C4'-P energy: -76.154 bonds (distance) P-C4' energy: -71.864 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -111.881 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1181.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.879268 (E_RNA) where: Base-Base interactions energy: -826.025 where: short stacking energy: -345.335 Base-Backbone interact. energy: 0.864 local terms energy: -356.717950 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -91.799 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1174.946499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.946499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.530336 (E_RNA) where: Base-Base interactions energy: -792.895 where: short stacking energy: -345.604 Base-Backbone interact. energy: -2.398 local terms energy: -380.236953 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -110.418 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1107.542038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.542038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.776795 (E_RNA) where: Base-Base interactions energy: -766.076 where: short stacking energy: -312.316 Base-Backbone interact. energy: -1.028 local terms energy: -342.672494 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -996.709731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.709731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.463431 (E_RNA) where: Base-Base interactions energy: -708.393 where: short stacking energy: -293.843 Base-Backbone interact. energy: 1.735 local terms energy: -290.804863 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -70.241 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -963.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.216691 (E_RNA) where: Base-Base interactions energy: -654.718 where: short stacking energy: -286.847 Base-Backbone interact. energy: -1.034 local terms energy: -308.464982 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -74.495 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -949.669092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.669092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.928082 (E_RNA) where: Base-Base interactions energy: -661.809 where: short stacking energy: -254.937 Base-Backbone interact. energy: -0.869 local terms energy: -288.250281 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -57.193 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1374.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.066753 (E_RNA) where: Base-Base interactions energy: -943.488 where: short stacking energy: -430.301 Base-Backbone interact. energy: -0.378 local terms energy: -432.201269 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -83.498 flat angles C4'-P-C4' energy: -90.751 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -125.490 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1299.892923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.892923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.132046 (E_RNA) where: Base-Base interactions energy: -889.950 where: short stacking energy: -417.173 Base-Backbone interact. energy: -0.856 local terms energy: -409.326041 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -118.706 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1307.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.005957 (E_RNA) where: Base-Base interactions energy: -900.774 where: short stacking energy: -387.175 Base-Backbone interact. energy: -0.395 local terms energy: -406.837340 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -71.520 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -122.130 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1230.459679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.855282 (E_RNA) where: Base-Base interactions energy: -847.591 where: short stacking energy: -367.212 Base-Backbone interact. energy: -0.737 local terms energy: -382.527091 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -104.984 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1176.099541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.099541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.952050 (E_RNA) where: Base-Base interactions energy: -809.740 where: short stacking energy: -346.776 Base-Backbone interact. energy: -1.066 local terms energy: -366.146108 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -98.525 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1181.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.109026 (E_RNA) where: Base-Base interactions energy: -823.850 where: short stacking energy: -365.787 Base-Backbone interact. energy: -0.480 local terms energy: -357.779444 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -81.580 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -105.341 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1067.987763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.987763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.814436 (E_RNA) where: Base-Base interactions energy: -735.001 where: short stacking energy: -304.695 Base-Backbone interact. energy: -1.506 local terms energy: -332.308147 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -82.496 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1072.585184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.585184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.229308 (E_RNA) where: Base-Base interactions energy: -742.922 where: short stacking energy: -318.788 Base-Backbone interact. energy: -1.432 local terms energy: -328.875444 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -74.536 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -76.314 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: 424 Temperature: 1.300000 Total energy: -987.294538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.294538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.166802 (E_RNA) where: Base-Base interactions energy: -695.329 where: short stacking energy: -288.600 Base-Backbone interact. energy: 0.536 local terms energy: -293.373349 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -959.099806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.099806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.803678 (E_RNA) where: Base-Base interactions energy: -666.610 where: short stacking energy: -277.416 Base-Backbone interact. energy: 0.501 local terms energy: -293.694906 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -75.247 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1380.871592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.340291 (E_RNA) where: Base-Base interactions energy: -942.620 where: short stacking energy: -432.201 Base-Backbone interact. energy: -1.227 local terms energy: -438.493044 where: bonds (distance) C4'-P energy: -78.953 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -91.601 flat angles P-C4'-P energy: -64.643 tors. eta vs tors. theta energy: -129.474 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1341.576501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.576501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.103044 (E_RNA) where: Base-Base interactions energy: -928.638 where: short stacking energy: -407.097 Base-Backbone interact. energy: -1.761 local terms energy: -411.703747 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -69.775 flat angles C4'-P-C4' energy: -91.239 flat angles P-C4'-P energy: -58.098 tors. eta vs tors. theta energy: -122.899 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1285.806800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.806800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.135612 (E_RNA) where: Base-Base interactions energy: -871.142 where: short stacking energy: -407.969 Base-Backbone interact. energy: 0.699 local terms energy: -415.692762 where: bonds (distance) C4'-P energy: -82.438 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -86.516 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -121.118 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1227.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.815405 (E_RNA) where: Base-Base interactions energy: -844.913 where: short stacking energy: -365.300 Base-Backbone interact. energy: -1.056 local terms energy: -381.846859 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -78.159 flat angles C4'-P-C4' energy: -69.493 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -107.045 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1180.837102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.837102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.422085 (E_RNA) where: Base-Base interactions energy: -801.973 where: short stacking energy: -339.314 Base-Backbone interact. energy: -0.533 local terms energy: -378.915878 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -105.342 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1155.637546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.637546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.381409 (E_RNA) where: Base-Base interactions energy: -795.275 where: short stacking energy: -337.914 Base-Backbone interact. energy: 2.970 local terms energy: -364.076061 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -81.174 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -98.568 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1075.730596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.730596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.818700 (E_RNA) where: Base-Base interactions energy: -729.910 where: short stacking energy: -318.279 Base-Backbone interact. energy: -1.108 local terms energy: -345.801128 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -74.948 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1070.289226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.289226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.662227 (E_RNA) where: Base-Base interactions energy: -745.507 where: short stacking energy: -319.002 Base-Backbone interact. energy: -0.554 local terms energy: -324.601488 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -86.007 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -996.529652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.529652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.883198 (E_RNA) where: Base-Base interactions energy: -701.110 where: short stacking energy: -301.804 Base-Backbone interact. energy: 1.626 local terms energy: -297.399105 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -72.391 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -945.827422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.813269 (E_RNA) where: Base-Base interactions energy: -646.934 where: short stacking energy: -269.950 Base-Backbone interact. energy: -1.097 local terms energy: -298.782087 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -71.538 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1383.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.738376 (E_RNA) where: Base-Base interactions energy: -942.758 where: short stacking energy: -426.363 Base-Backbone interact. energy: -0.543 local terms energy: -442.437331 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -94.492 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -128.443 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1324.204934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.204934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.422993 (E_RNA) where: Base-Base interactions energy: -913.958 where: short stacking energy: -401.908 Base-Backbone interact. energy: -1.745 local terms energy: -408.719812 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -83.419 flat angles P-C4'-P energy: -64.113 tors. eta vs tors. theta energy: -119.935 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1251.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.078356 (E_RNA) where: Base-Base interactions energy: -850.261 where: short stacking energy: -377.722 Base-Backbone interact. energy: -1.608 local terms energy: -400.209094 where: bonds (distance) C4'-P energy: -73.098 bonds (distance) P-C4' energy: -78.158 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -111.556 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1246.670341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.670341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.003452 (E_RNA) where: Base-Base interactions energy: -860.731 where: short stacking energy: -379.616 Base-Backbone interact. energy: -1.279 local terms energy: -384.993194 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -110.588 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1212.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.562723 (E_RNA) where: Base-Base interactions energy: -859.728 where: short stacking energy: -379.666 Base-Backbone interact. energy: -1.370 local terms energy: -351.465596 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -78.759 flat angles P-C4'-P energy: -51.518 tors. eta vs tors. theta energy: -108.515 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1152.699071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.699071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.036874 (E_RNA) where: Base-Base interactions energy: -795.557 where: short stacking energy: -337.496 Base-Backbone interact. energy: -1.249 local terms energy: -356.231009 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -82.767 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -98.646 Dist. restrs. and SS energy: 0.338 (S_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: 426 Temperature: 1.200000 Total energy: -1104.668399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.668399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.168374 (E_RNA) where: Base-Base interactions energy: -762.721 where: short stacking energy: -335.186 Base-Backbone interact. energy: -0.236 local terms energy: -342.211638 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -90.319 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1043.994945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.994945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.814182 (E_RNA) where: Base-Base interactions energy: -737.629 where: short stacking energy: -298.361 Base-Backbone interact. energy: -0.837 local terms energy: -306.347943 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -68.817 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -994.058845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.058845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.735001 (E_RNA) where: Base-Base interactions energy: -685.310 where: short stacking energy: -286.315 Base-Backbone interact. energy: -0.458 local terms energy: -308.967137 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -71.621 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -934.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.478274 (E_RNA) where: Base-Base interactions energy: -652.873 where: short stacking energy: -268.137 Base-Backbone interact. energy: -0.056 local terms energy: -283.549042 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1368.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.571532 (E_RNA) where: Base-Base interactions energy: -941.973 where: short stacking energy: -426.391 Base-Backbone interact. energy: -0.878 local terms energy: -426.720315 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -80.799 flat angles C4'-P-C4' energy: -85.646 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -125.598 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1296.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.287235 (E_RNA) where: Base-Base interactions energy: -898.107 where: short stacking energy: -379.461 Base-Backbone interact. energy: -1.232 local terms energy: -397.948980 where: bonds (distance) C4'-P energy: -77.661 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -84.489 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -108.856 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1272.267406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.267406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.922593 (E_RNA) where: Base-Base interactions energy: -860.036 where: short stacking energy: -383.190 Base-Backbone interact. energy: -1.085 local terms energy: -411.801316 where: bonds (distance) C4'-P energy: -77.219 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -113.441 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1228.460418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.460418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.606648 (E_RNA) where: Base-Base interactions energy: -842.235 where: short stacking energy: -372.187 Base-Backbone interact. energy: -1.622 local terms energy: -385.749935 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -110.680 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1208.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.215163 (E_RNA) where: Base-Base interactions energy: -841.875 where: short stacking energy: -368.245 Base-Backbone interact. energy: -0.124 local terms energy: -367.216067 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -115.416 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: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1182.076517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.170096 (E_RNA) where: Base-Base interactions energy: -808.550 where: short stacking energy: -343.492 Base-Backbone interact. energy: -2.265 local terms energy: -372.354332 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -99.882 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1095.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.175216 (E_RNA) where: Base-Base interactions energy: -760.117 where: short stacking energy: -317.195 Base-Backbone interact. energy: -0.604 local terms energy: -335.454009 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1071.401636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.401636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.838627 (E_RNA) where: Base-Base interactions energy: -745.931 where: short stacking energy: -308.459 Base-Backbone interact. energy: 0.598 local terms energy: -326.505610 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -79.844 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -82.351 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -980.042551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.042551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.866447 (E_RNA) where: Base-Base interactions energy: -665.809 where: short stacking energy: -279.244 Base-Backbone interact. energy: 0.011 local terms energy: -315.069148 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -71.683 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -940.956082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.956082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.831992 (E_RNA) where: Base-Base interactions energy: -644.657 where: short stacking energy: -284.623 Base-Backbone interact. energy: 0.311 local terms energy: -297.485947 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -66.536 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1367.555134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.555134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.604431 (E_RNA) where: Base-Base interactions energy: -920.458 where: short stacking energy: -404.718 Base-Backbone interact. energy: -1.150 local terms energy: -446.995991 where: bonds (distance) C4'-P energy: -81.015 bonds (distance) P-C4' energy: -83.400 flat angles C4'-P-C4' energy: -87.594 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -130.245 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1338.548171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.548171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.733554 (E_RNA) where: Base-Base interactions energy: -922.901 where: short stacking energy: -415.440 Base-Backbone interact. energy: 0.292 local terms energy: -416.124453 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -67.090 tors. eta vs tors. theta energy: -118.904 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1288.126327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.126327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.569174 (E_RNA) where: Base-Base interactions energy: -879.559 where: short stacking energy: -392.689 Base-Backbone interact. energy: -1.283 local terms energy: -407.727242 where: bonds (distance) C4'-P energy: -78.519 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -90.199 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -111.921 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1208.285594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.285594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.185740 (E_RNA) where: Base-Base interactions energy: -832.799 where: short stacking energy: -362.995 Base-Backbone interact. energy: 0.003 local terms energy: -376.389862 where: bonds (distance) C4'-P energy: -70.263 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -105.593 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1180.675069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.675069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.097830 (E_RNA) where: Base-Base interactions energy: -805.402 where: short stacking energy: -355.014 Base-Backbone interact. energy: -0.090 local terms energy: -375.606265 where: bonds (distance) C4'-P energy: -70.667 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -85.301 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -93.331 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: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1207.680810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.680810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.702528 (E_RNA) where: Base-Base interactions energy: -836.699 where: short stacking energy: -379.732 Base-Backbone interact. energy: -0.184 local terms energy: -371.819438 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -67.643 flat angles C4'-P-C4' energy: -79.873 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -117.649 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1100.121128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.121128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.471041 (E_RNA) where: Base-Base interactions energy: -772.227 where: short stacking energy: -320.952 Base-Backbone interact. energy: -1.002 local terms energy: -327.241288 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -90.067 Dist. restrs. and SS energy: 0.350 (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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1050.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.549258 (E_RNA) where: Base-Base interactions energy: -739.583 where: short stacking energy: -306.807 Base-Backbone interact. energy: -1.729 local terms energy: -309.237086 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -68.799 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1017.852099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.852099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.623877 (E_RNA) where: Base-Base interactions energy: -696.541 where: short stacking energy: -293.046 Base-Backbone interact. energy: 0.355 local terms energy: -322.437730 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -86.858 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: 428 Temperature: 1.350000 Total energy: -947.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.721862 (E_RNA) where: Base-Base interactions energy: -655.380 where: short stacking energy: -278.033 Base-Backbone interact. energy: 0.043 local terms energy: -292.384892 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -73.464 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1371.317117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.317117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.332348 (E_RNA) where: Base-Base interactions energy: -934.276 where: short stacking energy: -421.629 Base-Backbone interact. energy: -0.801 local terms energy: -438.255597 where: bonds (distance) C4'-P energy: -79.250 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -67.747 tors. eta vs tors. theta energy: -122.216 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1312.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.208544 (E_RNA) where: Base-Base interactions energy: -904.651 where: short stacking energy: -403.348 Base-Backbone interact. energy: -0.145 local terms energy: -408.413264 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -117.702 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1284.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.227966 (E_RNA) where: Base-Base interactions energy: -882.659 where: short stacking energy: -384.702 Base-Backbone interact. energy: -1.572 local terms energy: -399.997291 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -78.050 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -113.062 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1192.909066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.909066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.207569 (E_RNA) where: Base-Base interactions energy: -850.146 where: short stacking energy: -371.240 Base-Backbone interact. energy: 0.773 local terms energy: -343.834890 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -100.490 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1217.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.965262 (E_RNA) where: Base-Base interactions energy: -833.161 where: short stacking energy: -357.935 Base-Backbone interact. energy: -0.381 local terms energy: -384.423616 where: bonds (distance) C4'-P energy: -67.633 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -112.669 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1157.767209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.767209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.264547 (E_RNA) where: Base-Base interactions energy: -785.388 where: short stacking energy: -332.341 Base-Backbone interact. energy: -0.473 local terms energy: -373.403446 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -79.886 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1077.425927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.425927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.817752 (E_RNA) where: Base-Base interactions energy: -743.389 where: short stacking energy: -309.706 Base-Backbone interact. energy: 0.125 local terms energy: -335.553904 where: bonds (distance) C4'-P energy: -67.542 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -83.675 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1068.993694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.993694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.405211 (E_RNA) where: Base-Base interactions energy: -747.517 where: short stacking energy: -309.408 Base-Backbone interact. energy: 1.796 local terms energy: -323.684955 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1002.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.375761 (E_RNA) where: Base-Base interactions energy: -687.954 where: short stacking energy: -282.652 Base-Backbone interact. energy: -0.780 local terms energy: -314.641554 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -958.008771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.327737 (E_RNA) where: Base-Base interactions energy: -669.775 where: short stacking energy: -277.372 Base-Backbone interact. energy: -2.067 local terms energy: -287.485596 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1370.727632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.483208 (E_RNA) where: Base-Base interactions energy: -938.747 where: short stacking energy: -413.985 Base-Backbone interact. energy: -1.062 local terms energy: -432.674203 where: bonds (distance) C4'-P energy: -76.631 bonds (distance) P-C4' energy: -85.478 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -125.698 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1325.302837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.302837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.743633 (E_RNA) where: Base-Base interactions energy: -914.839 where: short stacking energy: -417.126 Base-Backbone interact. energy: 0.213 local terms energy: -411.117093 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -122.728 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1288.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.435929 (E_RNA) where: Base-Base interactions energy: -872.845 where: short stacking energy: -383.503 Base-Backbone interact. energy: 0.070 local terms energy: -416.660634 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -75.905 flat angles C4'-P-C4' energy: -90.171 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -111.189 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1234.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.821909 (E_RNA) where: Base-Base interactions energy: -842.983 where: short stacking energy: -386.976 Base-Backbone interact. energy: -0.684 local terms energy: -391.154969 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -55.207 tors. eta vs tors. theta energy: -116.553 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1192.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.742572 (E_RNA) where: Base-Base interactions energy: -826.221 where: short stacking energy: -359.463 Base-Backbone interact. energy: -0.090 local terms energy: -367.431860 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -99.328 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1145.513520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.513520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.790893 (E_RNA) where: Base-Base interactions energy: -794.318 where: short stacking energy: -344.650 Base-Backbone interact. energy: 0.046 local terms energy: -351.518267 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1098.032931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.032931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.521504 (E_RNA) where: Base-Base interactions energy: -776.921 where: short stacking energy: -320.640 Base-Backbone interact. energy: -0.516 local terms energy: -321.084689 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -75.206 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1020.745710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.745710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.058745 (E_RNA) where: Base-Base interactions energy: -709.791 where: short stacking energy: -283.488 Base-Backbone interact. energy: 1.768 local terms energy: -313.035490 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -68.816 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -990.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.222762 (E_RNA) where: Base-Base interactions energy: -684.006 where: short stacking energy: -279.954 Base-Backbone interact. energy: -1.043 local terms energy: -306.173882 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -69.076 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -63.217 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -980.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.171426 (E_RNA) where: Base-Base interactions energy: -683.429 where: short stacking energy: -283.834 Base-Backbone interact. energy: -0.451 local terms energy: -297.291285 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -78.204 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1361.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.502463 (E_RNA) where: Base-Base interactions energy: -952.382 where: short stacking energy: -416.372 Base-Backbone interact. energy: -1.539 local terms energy: -409.581837 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -72.469 flat angles C4'-P-C4' energy: -83.871 flat angles P-C4'-P energy: -61.261 tors. eta vs tors. theta energy: -115.051 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1354.413898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.413898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.177017 (E_RNA) where: Base-Base interactions energy: -927.238 where: short stacking energy: -436.943 Base-Backbone interact. energy: 2.473 local terms energy: -430.411657 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -78.546 flat angles C4'-P-C4' energy: -87.233 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -131.952 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1286.812088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.812088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.154350 (E_RNA) where: Base-Base interactions energy: -872.525 where: short stacking energy: -381.420 Base-Backbone interact. energy: -2.084 local terms energy: -412.545642 where: bonds (distance) C4'-P energy: -80.293 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -117.775 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1181.395453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.841502 (E_RNA) where: Base-Base interactions energy: -831.993 where: short stacking energy: -357.927 Base-Backbone interact. energy: -1.152 local terms energy: -348.696397 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -104.315 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1203.739766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.739766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.637186 (E_RNA) where: Base-Base interactions energy: -848.672 where: short stacking energy: -360.170 Base-Backbone interact. energy: -1.929 local terms energy: -354.036453 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -95.994 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1133.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.394961 (E_RNA) where: Base-Base interactions energy: -777.819 where: short stacking energy: -337.520 Base-Backbone interact. energy: -0.152 local terms energy: -356.423381 where: bonds (distance) C4'-P energy: -73.872 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -88.640 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1125.048190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.048190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.628700 (E_RNA) where: Base-Base interactions energy: -778.054 where: short stacking energy: -336.070 Base-Backbone interact. energy: -0.686 local terms energy: -347.888638 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -95.833 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1028.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.302395 (E_RNA) where: Base-Base interactions energy: -698.311 where: short stacking energy: -295.839 Base-Backbone interact. energy: 0.871 local terms energy: -331.862313 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -88.545 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1001.799638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.799638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.384744 (E_RNA) where: Base-Base interactions energy: -690.925 where: short stacking energy: -272.805 Base-Backbone interact. energy: -1.124 local terms energy: -310.335117 where: bonds (distance) C4'-P energy: -69.368 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -75.889 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -961.818583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.818583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.623559 (E_RNA) where: Base-Base interactions energy: -658.196 where: short stacking energy: -264.204 Base-Backbone interact. energy: -0.382 local terms energy: -304.045756 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -70.488 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1382.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.443114 (E_RNA) where: Base-Base interactions energy: -935.712 where: short stacking energy: -439.285 Base-Backbone interact. energy: -1.576 local terms energy: -445.155053 where: bonds (distance) C4'-P energy: -76.913 bonds (distance) P-C4' energy: -77.761 flat angles C4'-P-C4' energy: -89.349 flat angles P-C4'-P energy: -70.331 tors. eta vs tors. theta energy: -130.801 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1311.729464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.729464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.907223 (E_RNA) where: Base-Base interactions energy: -899.432 where: short stacking energy: -393.493 Base-Backbone interact. energy: -0.795 local terms energy: -412.680218 where: bonds (distance) C4'-P energy: -75.453 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -82.029 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -121.085 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1277.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.404863 (E_RNA) where: Base-Base interactions energy: -875.238 where: short stacking energy: -369.779 Base-Backbone interact. energy: -1.572 local terms energy: -401.594470 where: bonds (distance) C4'-P energy: -68.229 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -84.763 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -117.360 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1209.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.182190 (E_RNA) where: Base-Base interactions energy: -837.249 where: short stacking energy: -361.155 Base-Backbone interact. energy: -1.278 local terms energy: -371.654791 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -107.076 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1194.150138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.150138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.233774 (E_RNA) where: Base-Base interactions energy: -809.947 where: short stacking energy: -351.964 Base-Backbone interact. energy: -0.477 local terms energy: -384.810225 where: bonds (distance) C4'-P energy: -78.635 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -101.737 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1129.928067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.928067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.284178 (E_RNA) where: Base-Base interactions energy: -769.098 where: short stacking energy: -320.649 Base-Backbone interact. energy: -1.872 local terms energy: -359.313965 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -85.743 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1122.180846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.180846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.763798 (E_RNA) where: Base-Base interactions energy: -759.981 where: short stacking energy: -309.766 Base-Backbone interact. energy: -0.605 local terms energy: -362.177790 where: bonds (distance) C4'-P energy: -76.383 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -93.165 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1021.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.730166 (E_RNA) where: Base-Base interactions energy: -716.373 where: short stacking energy: -310.649 Base-Backbone interact. energy: 1.379 local terms energy: -307.736229 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -78.438 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -999.694346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.694346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.900383 (E_RNA) where: Base-Base interactions energy: -682.521 where: short stacking energy: -298.208 Base-Backbone interact. energy: -1.440 local terms energy: -315.939291 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -72.900 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -949.223607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.223607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.623866 (E_RNA) where: Base-Base interactions energy: -666.908 where: short stacking energy: -283.209 Base-Backbone interact. energy: -2.392 local terms energy: -281.323306 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -62.394 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1369.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.217747 (E_RNA) where: Base-Base interactions energy: -929.253 where: short stacking energy: -435.406 Base-Backbone interact. energy: 2.286 local terms energy: -443.250382 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -136.945 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1322.835033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.835033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.079465 (E_RNA) where: Base-Base interactions energy: -929.448 where: short stacking energy: -429.933 Base-Backbone interact. energy: 4.297 local terms energy: -397.928471 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -122.863 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1261.471038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.270429 (E_RNA) where: Base-Base interactions energy: -851.197 where: short stacking energy: -387.413 Base-Backbone interact. energy: -1.316 local terms energy: -409.757256 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -88.698 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -113.559 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1256.053573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.654128 (E_RNA) where: Base-Base interactions energy: -855.658 where: short stacking energy: -358.862 Base-Backbone interact. energy: -1.091 local terms energy: -399.905140 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -78.685 flat angles C4'-P-C4' energy: -85.546 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -101.811 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1207.825236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.825236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.391433 (E_RNA) where: Base-Base interactions energy: -835.255 where: short stacking energy: -371.281 Base-Backbone interact. energy: -0.180 local terms energy: -372.956954 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -75.929 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -104.555 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1150.933821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.933821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.674776 (E_RNA) where: Base-Base interactions energy: -806.224 where: short stacking energy: -338.252 Base-Backbone interact. energy: -0.362 local terms energy: -345.088652 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -89.895 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1109.256414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.256414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.983071 (E_RNA) where: Base-Base interactions energy: -771.830 where: short stacking energy: -333.685 Base-Backbone interact. energy: -1.196 local terms energy: -336.957084 where: bonds (distance) C4'-P energy: -64.150 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -86.350 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1011.358062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.358062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.996430 (E_RNA) where: Base-Base interactions energy: -694.292 where: short stacking energy: -275.590 Base-Backbone interact. energy: -2.466 local terms energy: -315.238537 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -68.941 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -975.326918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.326918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.897865 (E_RNA) where: Base-Base interactions energy: -672.438 where: short stacking energy: -280.018 Base-Backbone interact. energy: 0.159 local terms energy: -303.618179 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -71.702 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: 433 Temperature: 1.350000 Total energy: -958.094084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.094084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.375042 (E_RNA) where: Base-Base interactions energy: -677.375 where: short stacking energy: -274.224 Base-Backbone interact. energy: -1.515 local terms energy: -280.484963 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -66.249 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1373.249207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.249207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.745916 (E_RNA) where: Base-Base interactions energy: -925.349 where: short stacking energy: -435.834 Base-Backbone interact. energy: -0.531 local terms energy: -447.866300 where: bonds (distance) C4'-P energy: -76.121 bonds (distance) P-C4' energy: -77.114 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -66.265 tors. eta vs tors. theta energy: -138.563 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1318.767329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.767329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.222167 (E_RNA) where: Base-Base interactions energy: -902.352 where: short stacking energy: -396.433 Base-Backbone interact. energy: -0.031 local terms energy: -416.839170 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -117.827 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1283.350953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.350953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.204697 (E_RNA) where: Base-Base interactions energy: -892.830 where: short stacking energy: -381.233 Base-Backbone interact. energy: -2.105 local terms energy: -389.269230 where: bonds (distance) C4'-P energy: -75.193 bonds (distance) P-C4' energy: -77.877 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -101.326 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1233.037287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.037287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.780493 (E_RNA) where: Base-Base interactions energy: -842.732 where: short stacking energy: -373.543 Base-Backbone interact. energy: 0.417 local terms energy: -391.465438 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -112.769 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1200.321064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.321064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.494088 (E_RNA) where: Base-Base interactions energy: -823.474 where: short stacking energy: -353.988 Base-Backbone interact. energy: -1.389 local terms energy: -375.631267 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -81.929 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -101.143 Dist. restrs. and SS energy: 0.173 (S_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: 434 Temperature: 1.150000 Total energy: -1153.260226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.260226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.578200 (E_RNA) where: Base-Base interactions energy: -793.305 where: short stacking energy: -363.875 Base-Backbone interact. energy: -0.398 local terms energy: -359.875638 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -100.139 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1085.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.358167 (E_RNA) where: Base-Base interactions energy: -766.574 where: short stacking energy: -324.518 Base-Backbone interact. energy: -1.039 local terms energy: -318.744396 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -87.863 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: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1036.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.693296 (E_RNA) where: Base-Base interactions energy: -719.195 where: short stacking energy: -303.199 Base-Backbone interact. energy: -0.005 local terms energy: -317.493372 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -84.979 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -988.773422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.773422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.360784 (E_RNA) where: Base-Base interactions energy: -674.109 where: short stacking energy: -282.340 Base-Backbone interact. energy: -1.909 local terms energy: -313.342797 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -75.678 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -989.478620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.478620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.041506 (E_RNA) where: Base-Base interactions energy: -679.439 where: short stacking energy: -275.746 Base-Backbone interact. energy: -0.648 local terms energy: -309.954956 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -69.900 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1362.630310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.630310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.935562 (E_RNA) where: Base-Base interactions energy: -936.894 where: short stacking energy: -427.943 Base-Backbone interact. energy: -1.893 local terms energy: -424.149383 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -81.856 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -134.328 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1320.876141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.876141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.529167 (E_RNA) where: Base-Base interactions energy: -905.814 where: short stacking energy: -403.895 Base-Backbone interact. energy: -1.015 local terms energy: -414.699464 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -72.373 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -124.215 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1274.090679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.892325 (E_RNA) where: Base-Base interactions energy: -883.805 where: short stacking energy: -386.250 Base-Backbone interact. energy: -0.001 local terms energy: -391.086168 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -72.174 flat angles C4'-P-C4' energy: -83.196 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -115.923 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1256.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.294046 (E_RNA) where: Base-Base interactions energy: -888.212 where: short stacking energy: -386.705 Base-Backbone interact. energy: -0.250 local terms energy: -369.831768 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -110.887 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1198.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.511435 (E_RNA) where: Base-Base interactions energy: -820.788 where: short stacking energy: -351.140 Base-Backbone interact. energy: 0.835 local terms energy: -379.557627 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -85.139 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -96.917 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1137.376084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.376084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.711229 (E_RNA) where: Base-Base interactions energy: -783.066 where: short stacking energy: -335.180 Base-Backbone interact. energy: -1.165 local terms energy: -353.479876 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -92.604 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1069.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.575628 (E_RNA) where: Base-Base interactions energy: -720.004 where: short stacking energy: -317.397 Base-Backbone interact. energy: -1.568 local terms energy: -348.003975 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -93.286 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1051.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.428501 (E_RNA) where: Base-Base interactions energy: -727.303 where: short stacking energy: -306.927 Base-Backbone interact. energy: 0.307 local terms energy: -325.432922 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -87.574 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -979.528042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.528042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.415417 (E_RNA) where: Base-Base interactions energy: -681.619 where: short stacking energy: -274.915 Base-Backbone interact. energy: -1.311 local terms energy: -297.485397 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -67.041 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -961.817778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.817778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.324180 (E_RNA) where: Base-Base interactions energy: -670.709 where: short stacking energy: -274.303 Base-Backbone interact. energy: 0.809 local terms energy: -292.423834 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -69.106 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1367.732257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.732257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.114246 (E_RNA) where: Base-Base interactions energy: -954.716 where: short stacking energy: -442.286 Base-Backbone interact. energy: -1.391 local terms energy: -412.007994 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -85.991 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -132.547 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1319.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.465265 (E_RNA) where: Base-Base interactions energy: -892.846 where: short stacking energy: -407.988 Base-Backbone interact. energy: -1.436 local terms energy: -426.183299 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -61.822 tors. eta vs tors. theta energy: -123.857 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1237.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.077931 (E_RNA) where: Base-Base interactions energy: -839.673 where: short stacking energy: -381.051 Base-Backbone interact. energy: -1.211 local terms energy: -397.194550 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -71.968 flat angles C4'-P-C4' energy: -86.389 flat angles P-C4'-P energy: -57.055 tors. eta vs tors. theta energy: -108.062 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: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1255.903602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.903602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.371412 (E_RNA) where: Base-Base interactions energy: -877.549 where: short stacking energy: -384.180 Base-Backbone interact. energy: -0.583 local terms energy: -378.239441 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -113.706 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1211.294329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.294329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.665378 (E_RNA) where: Base-Base interactions energy: -857.746 where: short stacking energy: -378.899 Base-Backbone interact. energy: 0.468 local terms energy: -354.387512 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -103.803 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1115.852781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.852781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.510400 (E_RNA) where: Base-Base interactions energy: -771.791 where: short stacking energy: -321.401 Base-Backbone interact. energy: -1.581 local terms energy: -343.139205 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -92.517 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1057.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.569784 (E_RNA) where: Base-Base interactions energy: -724.229 where: short stacking energy: -298.642 Base-Backbone interact. energy: -0.926 local terms energy: -332.414167 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -85.045 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1036.640343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.640343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.969610 (E_RNA) where: Base-Base interactions energy: -731.450 where: short stacking energy: -288.034 Base-Backbone interact. energy: -1.523 local terms energy: -303.996832 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -72.001 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -987.414539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.414539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.755422 (E_RNA) where: Base-Base interactions energy: -689.437 where: short stacking energy: -268.988 Base-Backbone interact. energy: -2.374 local terms energy: -295.944939 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -61.651 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -952.622345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.622345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.202474 (E_RNA) where: Base-Base interactions energy: -641.632 where: short stacking energy: -265.002 Base-Backbone interact. energy: -0.865 local terms energy: -311.704880 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -68.086 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1386.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.162047 (E_RNA) where: Base-Base interactions energy: -934.275 where: short stacking energy: -449.129 Base-Backbone interact. energy: -0.579 local terms energy: -452.307237 where: bonds (distance) C4'-P energy: -74.655 bonds (distance) P-C4' energy: -80.221 flat angles C4'-P-C4' energy: -86.007 flat angles P-C4'-P energy: -70.802 tors. eta vs tors. theta energy: -140.623 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1318.309759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.309759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.697451 (E_RNA) where: Base-Base interactions energy: -901.071 where: short stacking energy: -399.084 Base-Backbone interact. energy: -0.539 local terms energy: -417.086953 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -79.962 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -119.558 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: 437 Temperature: 1.000000 Total energy: -1271.511316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.511316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.918677 (E_RNA) where: Base-Base interactions energy: -876.963 where: short stacking energy: -385.793 Base-Backbone interact. energy: -1.690 local terms energy: -393.265515 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: -108.578 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1268.400254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.400254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.843291 (E_RNA) where: Base-Base interactions energy: -858.139 where: short stacking energy: -372.777 Base-Backbone interact. energy: 0.292 local terms energy: -410.996228 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -75.960 flat angles C4'-P-C4' energy: -87.804 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -122.388 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1187.919598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.919598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.500906 (E_RNA) where: Base-Base interactions energy: -825.314 where: short stacking energy: -360.063 Base-Backbone interact. energy: -1.086 local terms energy: -362.101176 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -92.738 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1120.547232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.547232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.550759 (E_RNA) where: Base-Base interactions energy: -780.910 where: short stacking energy: -332.437 Base-Backbone interact. energy: 0.266 local terms energy: -340.907051 where: bonds (distance) C4'-P energy: -75.184 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -87.372 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1039.917249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.917249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.383991 (E_RNA) where: Base-Base interactions energy: -713.428 where: short stacking energy: -301.748 Base-Backbone interact. energy: 0.764 local terms energy: -327.719483 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -80.967 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1061.046512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.046512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.884514 (E_RNA) where: Base-Base interactions energy: -735.089 where: short stacking energy: -317.627 Base-Backbone interact. energy: -0.848 local terms energy: -325.947974 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -71.252 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -86.108 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -985.983371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.983371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.746630 (E_RNA) where: Base-Base interactions energy: -695.812 where: short stacking energy: -291.234 Base-Backbone interact. energy: 0.672 local terms energy: -292.606362 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -69.978 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -978.165309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.165309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.793412 (E_RNA) where: Base-Base interactions energy: -663.119 where: short stacking energy: -264.399 Base-Backbone interact. energy: -1.011 local terms energy: -314.663647 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -69.303 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -67.912 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1395.591405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.591405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.952501 (E_RNA) where: Base-Base interactions energy: -947.849 where: short stacking energy: -433.109 Base-Backbone interact. energy: 0.589 local terms energy: -448.691506 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -87.533 flat angles P-C4'-P energy: -67.715 tors. eta vs tors. theta energy: -135.915 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1339.078706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.078706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.539998 (E_RNA) where: Base-Base interactions energy: -922.769 where: short stacking energy: -395.895 Base-Backbone interact. energy: -1.181 local terms energy: -415.590747 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -79.618 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -115.329 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1273.340967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.340967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.457450 (E_RNA) where: Base-Base interactions energy: -872.838 where: short stacking energy: -365.906 Base-Backbone interact. energy: 0.503 local terms energy: -401.121651 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -85.872 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -110.055 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1278.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.539623 (E_RNA) where: Base-Base interactions energy: -880.247 where: short stacking energy: -378.947 Base-Backbone interact. energy: -1.324 local terms energy: -397.969032 where: bonds (distance) C4'-P energy: -70.265 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -84.462 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -109.169 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1204.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.953601 (E_RNA) where: Base-Base interactions energy: -826.238 where: short stacking energy: -347.745 Base-Backbone interact. energy: 3.484 local terms energy: -382.199982 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -110.058 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1124.197299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.197299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.627769 (E_RNA) where: Base-Base interactions energy: -770.879 where: short stacking energy: -320.076 Base-Backbone interact. energy: -0.922 local terms energy: -352.826408 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -69.793 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -91.540 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1075.672239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.672239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.178393 (E_RNA) where: Base-Base interactions energy: -753.249 where: short stacking energy: -305.226 Base-Backbone interact. energy: -1.863 local terms energy: -321.066229 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -79.494 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1022.867154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.867154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.777074 (E_RNA) where: Base-Base interactions energy: -698.386 where: short stacking energy: -279.668 Base-Backbone interact. energy: -1.017 local terms energy: -324.373988 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -85.663 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1002.985520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.597477 (E_RNA) where: Base-Base interactions energy: -680.386 where: short stacking energy: -295.904 Base-Backbone interact. energy: -0.352 local terms energy: -322.859302 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -87.354 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -980.618900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.618900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.762882 (E_RNA) where: Base-Base interactions energy: -673.826 where: short stacking energy: -297.904 Base-Backbone interact. energy: -0.336 local terms energy: -307.601151 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -66.398 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1382.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.330488 (E_RNA) where: Base-Base interactions energy: -953.509 where: short stacking energy: -443.559 Base-Backbone interact. energy: 0.766 local terms energy: -430.587021 where: bonds (distance) C4'-P energy: -80.015 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -86.960 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -130.916 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1346.253566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.253566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.772822 (E_RNA) where: Base-Base interactions energy: -930.617 where: short stacking energy: -375.222 Base-Backbone interact. energy: -2.195 local terms energy: -413.960902 where: bonds (distance) C4'-P energy: -75.982 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -62.461 tors. eta vs tors. theta energy: -110.220 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1296.536499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.536499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.102513 (E_RNA) where: Base-Base interactions energy: -884.366 where: short stacking energy: -380.812 Base-Backbone interact. energy: -2.753 local terms energy: -409.983735 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -63.507 tors. eta vs tors. theta energy: -113.264 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1269.349359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.349359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.678459 (E_RNA) where: Base-Base interactions energy: -878.413 where: short stacking energy: -382.820 Base-Backbone interact. energy: -1.324 local terms energy: -389.941876 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -78.396 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -111.901 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1192.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.111693 (E_RNA) where: Base-Base interactions energy: -821.200 where: short stacking energy: -348.351 Base-Backbone interact. energy: 0.216 local terms energy: -372.127571 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -96.810 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1132.110404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.110404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.365528 (E_RNA) where: Base-Base interactions energy: -784.248 where: short stacking energy: -314.309 Base-Backbone interact. energy: -1.405 local terms energy: -346.712461 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -84.044 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -81.627 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1155.805029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.805029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.149814 (E_RNA) where: Base-Base interactions energy: -783.249 where: short stacking energy: -341.188 Base-Backbone interact. energy: -1.416 local terms energy: -371.484919 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -51.010 tors. eta vs tors. theta energy: -102.755 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -982.147284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.147284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.413753 (E_RNA) where: Base-Base interactions energy: -677.519 where: short stacking energy: -266.109 Base-Backbone interact. energy: 1.098 local terms energy: -305.992084 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -964.052453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.052453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.813089 (E_RNA) where: Base-Base interactions energy: -654.088 where: short stacking energy: -272.309 Base-Backbone interact. energy: 0.318 local terms energy: -311.043325 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -73.001 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -923.797214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.797214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.935984 (E_RNA) where: Base-Base interactions energy: -652.031 where: short stacking energy: -251.664 Base-Backbone interact. energy: 3.370 local terms energy: -276.274294 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -54.933 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1388.897191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.897191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.102267 (E_RNA) where: Base-Base interactions energy: -947.135 where: short stacking energy: -427.918 Base-Backbone interact. energy: -0.748 local terms energy: -441.220254 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -87.722 flat angles P-C4'-P energy: -66.394 tors. eta vs tors. theta energy: -139.597 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1344.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.670889 (E_RNA) where: Base-Base interactions energy: -919.184 where: short stacking energy: -407.877 Base-Backbone interact. energy: -0.362 local terms energy: -425.124837 where: bonds (distance) C4'-P energy: -79.725 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -84.501 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -118.478 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1307.326071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.326071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.725493 (E_RNA) where: Base-Base interactions energy: -909.699 where: short stacking energy: -415.889 Base-Backbone interact. energy: -1.405 local terms energy: -396.621594 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -84.424 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -123.377 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1268.554592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.554592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.304231 (E_RNA) where: Base-Base interactions energy: -887.628 where: short stacking energy: -400.816 Base-Backbone interact. energy: -0.417 local terms energy: -381.258849 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -54.889 tors. eta vs tors. theta energy: -117.939 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1212.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.386319 (E_RNA) where: Base-Base interactions energy: -830.169 where: short stacking energy: -362.836 Base-Backbone interact. energy: -1.381 local terms energy: -381.835669 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -81.005 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -108.868 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1149.923745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.923745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.493589 (E_RNA) where: Base-Base interactions energy: -784.246 where: short stacking energy: -330.608 Base-Backbone interact. energy: -1.602 local terms energy: -364.646338 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -85.245 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -93.288 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1023.565440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.565440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.368134 (E_RNA) where: Base-Base interactions energy: -680.396 where: short stacking energy: -287.599 Base-Backbone interact. energy: -0.066 local terms energy: -343.906420 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -73.191 flat angles C4'-P-C4' energy: -78.002 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -78.361 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1092.782921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.782921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.613198 (E_RNA) where: Base-Base interactions energy: -744.641 where: short stacking energy: -318.184 Base-Backbone interact. energy: -0.461 local terms energy: -348.511348 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -95.339 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1023.245536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.245536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.898718 (E_RNA) where: Base-Base interactions energy: -693.369 where: short stacking energy: -287.655 Base-Backbone interact. energy: -0.990 local terms energy: -329.539879 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -73.005 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -931.310750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.310750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.451449 (E_RNA) where: Base-Base interactions energy: -662.067 where: short stacking energy: -276.130 Base-Backbone interact. energy: -0.782 local terms energy: -269.602849 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -65.641 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1392.028737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.028737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.315848 (E_RNA) where: Base-Base interactions energy: -945.791 where: short stacking energy: -442.562 Base-Backbone interact. energy: -0.700 local terms energy: -445.824706 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -88.893 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -139.496 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1352.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.996125 (E_RNA) where: Base-Base interactions energy: -931.013 where: short stacking energy: -424.878 Base-Backbone interact. energy: -0.530 local terms energy: -421.453636 where: bonds (distance) C4'-P energy: -70.992 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -133.191 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1304.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.712765 (E_RNA) where: Base-Base interactions energy: -892.875 where: short stacking energy: -375.487 Base-Backbone interact. energy: -0.950 local terms energy: -411.887818 where: bonds (distance) C4'-P energy: -79.791 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -113.708 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1254.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.595348 (E_RNA) where: Base-Base interactions energy: -870.815 where: short stacking energy: -372.654 Base-Backbone interact. energy: -0.972 local terms energy: -382.807734 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -100.719 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1186.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.886294 (E_RNA) where: Base-Base interactions energy: -805.149 where: short stacking energy: -347.544 Base-Backbone interact. energy: -1.344 local terms energy: -380.393548 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -105.864 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1134.763125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.763125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.291503 (E_RNA) where: Base-Base interactions energy: -783.833 where: short stacking energy: -328.336 Base-Backbone interact. energy: 0.391 local terms energy: -351.849748 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -90.870 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1077.907910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.907910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.244338 (E_RNA) where: Base-Base interactions energy: -724.932 where: short stacking energy: -320.142 Base-Backbone interact. energy: 0.016 local terms energy: -353.328561 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -92.476 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1085.741817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.741817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.089752 (E_RNA) where: Base-Base interactions energy: -760.959 where: short stacking energy: -313.524 Base-Backbone interact. energy: -0.406 local terms energy: -324.724370 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -77.287 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -992.864252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.864252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.149272 (E_RNA) where: Base-Base interactions energy: -673.216 where: short stacking energy: -282.987 Base-Backbone interact. energy: -2.589 local terms energy: -317.344497 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -940.214637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.214637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.487041 (E_RNA) where: Base-Base interactions energy: -629.272 where: short stacking energy: -262.079 Base-Backbone interact. energy: -0.363 local terms energy: -311.852646 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -56.004 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1399.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.842951 (E_RNA) where: Base-Base interactions energy: -957.037 where: short stacking energy: -430.503 Base-Backbone interact. energy: -2.360 local terms energy: -441.446900 where: bonds (distance) C4'-P energy: -82.424 bonds (distance) P-C4' energy: -82.838 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -131.541 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1334.127486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.127486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.611310 (E_RNA) where: Base-Base interactions energy: -909.174 where: short stacking energy: -409.712 Base-Backbone interact. energy: -0.272 local terms energy: -425.165963 where: bonds (distance) C4'-P energy: -76.017 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -129.869 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1279.555757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.555757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.978182 (E_RNA) where: Base-Base interactions energy: -891.313 where: short stacking energy: -377.712 Base-Backbone interact. energy: -1.579 local terms energy: -387.085583 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -84.232 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -115.809 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1256.243697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.243697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.855697 (E_RNA) where: Base-Base interactions energy: -866.287 where: short stacking energy: -378.330 Base-Backbone interact. energy: -1.350 local terms energy: -390.218007 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -109.249 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1178.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.841504 (E_RNA) where: Base-Base interactions energy: -810.797 where: short stacking energy: -351.444 Base-Backbone interact. energy: -1.256 local terms energy: -366.788405 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -94.074 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1186.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.065446 (E_RNA) where: Base-Base interactions energy: -815.287 where: short stacking energy: -363.633 Base-Backbone interact. energy: 3.111 local terms energy: -374.890247 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -108.911 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1087.737702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.737702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.519096 (E_RNA) where: Base-Base interactions energy: -746.092 where: short stacking energy: -326.025 Base-Backbone interact. energy: -2.022 local terms energy: -340.405036 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -97.475 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1035.549969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.549969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.032363 (E_RNA) where: Base-Base interactions energy: -702.728 where: short stacking energy: -301.271 Base-Backbone interact. energy: -1.109 local terms energy: -332.195276 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -83.208 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -987.180013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.180013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.122252 (E_RNA) where: Base-Base interactions energy: -678.523 where: short stacking energy: -288.794 Base-Backbone interact. energy: 0.171 local terms energy: -309.769975 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -72.467 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -76.464 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -952.531390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.531390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.072742 (E_RNA) where: Base-Base interactions energy: -638.620 where: short stacking energy: -268.643 Base-Backbone interact. energy: -1.169 local terms energy: -313.284079 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -67.820 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1384.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.749673 (E_RNA) where: Base-Base interactions energy: -953.919 where: short stacking energy: -425.477 Base-Backbone interact. energy: -0.670 local terms energy: -430.160500 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -77.061 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -133.681 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1339.531175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.531175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.130571 (E_RNA) where: Base-Base interactions energy: -933.336 where: short stacking energy: -418.739 Base-Backbone interact. energy: -1.016 local terms energy: -405.778435 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -124.675 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1271.628306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.628306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.295182 (E_RNA) where: Base-Base interactions energy: -857.553 where: short stacking energy: -358.684 Base-Backbone interact. energy: 1.681 local terms energy: -416.423154 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -89.919 flat angles P-C4'-P energy: -63.928 tors. eta vs tors. theta energy: -110.319 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1258.477577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.477577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.925052 (E_RNA) where: Base-Base interactions energy: -865.875 where: short stacking energy: -383.508 Base-Backbone interact. energy: 0.829 local terms energy: -393.878719 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -115.743 Dist. restrs. and SS energy: 0.447 (S_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: 443 Temperature: 1.100000 Total energy: -1174.322043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.322043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.927263 (E_RNA) where: Base-Base interactions energy: -798.811 where: short stacking energy: -367.031 Base-Backbone interact. energy: -0.936 local terms energy: -375.180599 where: bonds (distance) C4'-P energy: -78.341 bonds (distance) P-C4' energy: -71.137 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -105.372 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1166.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.282059 (E_RNA) where: Base-Base interactions energy: -788.133 where: short stacking energy: -340.796 Base-Backbone interact. energy: -0.994 local terms energy: -378.154903 where: bonds (distance) C4'-P energy: -73.085 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -92.750 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1106.633554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.633554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.075460 (E_RNA) where: Base-Base interactions energy: -782.161 where: short stacking energy: -322.118 Base-Backbone interact. energy: 5.849 local terms energy: -330.763501 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -86.771 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -78.537 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1012.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.386701 (E_RNA) where: Base-Base interactions energy: -699.267 where: short stacking energy: -296.725 Base-Backbone interact. energy: 3.686 local terms energy: -317.805251 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -72.854 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -68.380 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -977.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.357341 (E_RNA) where: Base-Base interactions energy: -691.738 where: short stacking energy: -275.430 Base-Backbone interact. energy: 1.144 local terms energy: -287.762988 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -66.282 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -958.180552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.180552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.740409 (E_RNA) where: Base-Base interactions energy: -652.785 where: short stacking energy: -276.597 Base-Backbone interact. energy: -0.335 local terms energy: -305.620810 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -71.910 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1368.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.382131 (E_RNA) where: Base-Base interactions energy: -948.258 where: short stacking energy: -411.394 Base-Backbone interact. energy: -1.897 local terms energy: -419.227557 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -70.105 flat angles C4'-P-C4' energy: -90.276 flat angles P-C4'-P energy: -58.888 tors. eta vs tors. theta energy: -128.696 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1353.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.030579 (E_RNA) where: Base-Base interactions energy: -917.606 where: short stacking energy: -418.791 Base-Backbone interact. energy: 1.801 local terms energy: -438.225099 where: bonds (distance) C4'-P energy: -82.659 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -129.806 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1271.409319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.409319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.924633 (E_RNA) where: Base-Base interactions energy: -866.551 where: short stacking energy: -377.580 Base-Backbone interact. energy: -2.132 local terms energy: -403.242344 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -87.583 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -55.375 tors. eta vs tors. theta energy: -114.742 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1267.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.490930 (E_RNA) where: Base-Base interactions energy: -873.377 where: short stacking energy: -381.506 Base-Backbone interact. energy: -0.632 local terms energy: -394.481948 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -110.982 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: 444 Temperature: 1.100000 Total energy: -1160.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.781881 (E_RNA) where: Base-Base interactions energy: -765.982 where: short stacking energy: -330.272 Base-Backbone interact. energy: -0.719 local terms energy: -394.081105 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -98.797 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1148.833046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.833046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.646744 (E_RNA) where: Base-Base interactions energy: -790.835 where: short stacking energy: -336.179 Base-Backbone interact. energy: -1.092 local terms energy: -357.719965 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -61.603 tors. eta vs tors. theta energy: -81.587 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1132.137886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.137886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.596008 (E_RNA) where: Base-Base interactions energy: -785.466 where: short stacking energy: -341.761 Base-Backbone interact. energy: -0.491 local terms energy: -346.639943 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -99.281 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1006.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.760666 (E_RNA) where: Base-Base interactions energy: -711.354 where: short stacking energy: -300.663 Base-Backbone interact. energy: 1.122 local terms energy: -297.528790 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -76.478 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -975.925015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.925015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.507645 (E_RNA) where: Base-Base interactions energy: -679.841 where: short stacking energy: -296.506 Base-Backbone interact. energy: 2.097 local terms energy: -298.763704 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -72.213 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -73.186 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -960.696818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.696818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.331228 (E_RNA) where: Base-Base interactions energy: -669.833 where: short stacking energy: -281.102 Base-Backbone interact. energy: 0.722 local terms energy: -293.219884 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -71.347 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1358.497965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.497965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.914243 (E_RNA) where: Base-Base interactions energy: -937.717 where: short stacking energy: -417.704 Base-Backbone interact. energy: -2.171 local terms energy: -419.025912 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -123.305 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1324.730364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.730364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.342281 (E_RNA) where: Base-Base interactions energy: -910.891 where: short stacking energy: -406.441 Base-Backbone interact. energy: -0.107 local terms energy: -415.343965 where: bonds (distance) C4'-P energy: -72.629 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -126.147 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1299.685685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.685685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.917905 (E_RNA) where: Base-Base interactions energy: -885.731 where: short stacking energy: -393.750 Base-Backbone interact. energy: 0.495 local terms energy: -414.681827 where: bonds (distance) C4'-P energy: -83.684 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -120.832 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1248.731279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.731279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.747938 (E_RNA) where: Base-Base interactions energy: -848.537 where: short stacking energy: -383.507 Base-Backbone interact. energy: -0.129 local terms energy: -401.081607 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -81.882 flat angles C4'-P-C4' energy: -79.477 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -121.498 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1192.622284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.622284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.437458 (E_RNA) where: Base-Base interactions energy: -838.776 where: short stacking energy: -369.131 Base-Backbone interact. energy: -0.722 local terms energy: -353.939304 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -109.884 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1120.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.671197 (E_RNA) where: Base-Base interactions energy: -777.689 where: short stacking energy: -334.218 Base-Backbone interact. energy: -0.578 local terms energy: -342.404770 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -99.429 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: 445 Temperature: 1.200000 Total energy: -1094.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.813737 (E_RNA) where: Base-Base interactions energy: -762.756 where: short stacking energy: -310.199 Base-Backbone interact. energy: -0.728 local terms energy: -331.329333 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -83.794 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -991.690515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.690515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.988525 (E_RNA) where: Base-Base interactions energy: -679.935 where: short stacking energy: -295.256 Base-Backbone interact. energy: -0.931 local terms energy: -312.122034 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -72.173 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -983.290775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.290775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.838415 (E_RNA) where: Base-Base interactions energy: -686.203 where: short stacking energy: -280.861 Base-Backbone interact. energy: 1.179 local terms energy: -298.814319 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -68.587 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -930.102534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.102534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.334893 (E_RNA) where: Base-Base interactions energy: -656.190 where: short stacking energy: -270.542 Base-Backbone interact. energy: -1.297 local terms energy: -273.847965 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -63.581 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: 446 Temperature: 0.900000 Total energy: -1359.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.525627 (E_RNA) where: Base-Base interactions energy: -938.850 where: short stacking energy: -426.694 Base-Backbone interact. energy: 0.295 local terms energy: -420.970703 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -91.513 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -125.745 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1320.834147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.834147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.416475 (E_RNA) where: Base-Base interactions energy: -909.782 where: short stacking energy: -394.802 Base-Backbone interact. energy: -1.304 local terms energy: -410.330323 where: bonds (distance) C4'-P energy: -75.657 bonds (distance) P-C4' energy: -76.755 flat angles C4'-P-C4' energy: -84.331 flat angles P-C4'-P energy: -58.771 tors. eta vs tors. theta energy: -114.816 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1286.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.966892 (E_RNA) where: Base-Base interactions energy: -896.886 where: short stacking energy: -398.573 Base-Backbone interact. energy: 1.696 local terms energy: -391.777208 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -83.954 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -118.217 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1265.867414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.867414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.657861 (E_RNA) where: Base-Base interactions energy: -877.600 where: short stacking energy: -398.939 Base-Backbone interact. energy: -2.647 local terms energy: -386.410932 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -71.672 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -106.927 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1204.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.324769 (E_RNA) where: Base-Base interactions energy: -833.797 where: short stacking energy: -369.192 Base-Backbone interact. energy: -1.009 local terms energy: -369.518802 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -107.272 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: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1166.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.853219 (E_RNA) where: Base-Base interactions energy: -808.459 where: short stacking energy: -344.038 Base-Backbone interact. energy: 0.422 local terms energy: -358.816009 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -95.860 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1016.913887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.913887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.444877 (E_RNA) where: Base-Base interactions energy: -696.822 where: short stacking energy: -283.689 Base-Backbone interact. energy: -2.032 local terms energy: -318.590688 where: bonds (distance) C4'-P energy: -74.817 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -74.325 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1057.938324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.938324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.937913 (E_RNA) where: Base-Base interactions energy: -727.446 where: short stacking energy: -308.154 Base-Backbone interact. energy: -0.614 local terms energy: -330.878268 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -79.955 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -979.793151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.793151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.014017 (E_RNA) where: Base-Base interactions energy: -649.966 where: short stacking energy: -271.105 Base-Backbone interact. energy: -0.898 local terms energy: -330.150982 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -957.184594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.184594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.219322 (E_RNA) where: Base-Base interactions energy: -649.852 where: short stacking energy: -266.039 Base-Backbone interact. energy: -0.050 local terms energy: -308.317052 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -60.319 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1364.595361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.595361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.852329 (E_RNA) where: Base-Base interactions energy: -946.900 where: short stacking energy: -395.235 Base-Backbone interact. energy: -0.620 local terms energy: -417.332376 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -78.115 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -66.688 tors. eta vs tors. theta energy: -119.621 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1322.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.198409 (E_RNA) where: Base-Base interactions energy: -924.905 where: short stacking energy: -412.770 Base-Backbone interact. energy: 2.608 local terms energy: -400.902081 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -72.973 flat angles C4'-P-C4' energy: -92.497 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -110.365 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1291.794841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.794841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.922061 (E_RNA) where: Base-Base interactions energy: -900.322 where: short stacking energy: -408.452 Base-Backbone interact. energy: -0.141 local terms energy: -392.459184 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -75.837 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -119.352 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1237.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.453304 (E_RNA) where: Base-Base interactions energy: -843.747 where: short stacking energy: -369.746 Base-Backbone interact. energy: -0.953 local terms energy: -392.753286 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -110.628 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1234.317653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.317653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.127173 (E_RNA) where: Base-Base interactions energy: -844.264 where: short stacking energy: -372.970 Base-Backbone interact. energy: -2.075 local terms energy: -389.787852 where: bonds (distance) C4'-P energy: -78.919 bonds (distance) P-C4' energy: -80.066 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -108.245 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1178.058429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.058429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.364476 (E_RNA) where: Base-Base interactions energy: -829.575 where: short stacking energy: -373.577 Base-Backbone interact. energy: -0.574 local terms energy: -348.215326 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -103.278 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1045.992626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.992626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.042451 (E_RNA) where: Base-Base interactions energy: -726.150 where: short stacking energy: -309.072 Base-Backbone interact. energy: -0.276 local terms energy: -320.616496 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -89.095 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1073.422813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.422813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.269825 (E_RNA) where: Base-Base interactions energy: -743.059 where: short stacking energy: -291.751 Base-Backbone interact. energy: -0.983 local terms energy: -330.227020 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -52.727 tors. eta vs tors. theta energy: -75.594 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -976.618797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.618797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.251724 (E_RNA) where: Base-Base interactions energy: -663.246 where: short stacking energy: -277.681 Base-Backbone interact. energy: -0.585 local terms energy: -313.420073 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -70.023 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -981.765417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.765417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.253356 (E_RNA) where: Base-Base interactions energy: -666.632 where: short stacking energy: -270.485 Base-Backbone interact. energy: 2.149 local terms energy: -318.770034 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1369.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.741893 (E_RNA) where: Base-Base interactions energy: -937.570 where: short stacking energy: -413.966 Base-Backbone interact. energy: 0.857 local terms energy: -434.028685 where: bonds (distance) C4'-P energy: -80.675 bonds (distance) P-C4' energy: -79.005 flat angles C4'-P-C4' energy: -88.348 flat angles P-C4'-P energy: -61.876 tors. eta vs tors. theta energy: -124.124 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1306.135298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.135298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.408325 (E_RNA) where: Base-Base interactions energy: -896.492 where: short stacking energy: -397.238 Base-Backbone interact. energy: -0.734 local terms energy: -409.182428 where: bonds (distance) C4'-P energy: -74.899 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1302.550693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.550693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.120306 (E_RNA) where: Base-Base interactions energy: -911.623 where: short stacking energy: -396.153 Base-Backbone interact. energy: -0.802 local terms energy: -390.695105 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -81.428 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -104.307 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1260.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.696761 (E_RNA) where: Base-Base interactions energy: -872.065 where: short stacking energy: -380.180 Base-Backbone interact. energy: -0.787 local terms energy: -387.844458 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -71.582 flat angles C4'-P-C4' energy: -85.159 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -113.545 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1222.267301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.267301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.082941 (E_RNA) where: Base-Base interactions energy: -844.851 where: short stacking energy: -369.540 Base-Backbone interact. energy: -2.377 local terms energy: -375.854893 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -104.789 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1160.542351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.542351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.826270 (E_RNA) where: Base-Base interactions energy: -821.452 where: short stacking energy: -346.901 Base-Backbone interact. energy: -0.718 local terms energy: -338.655571 where: bonds (distance) C4'-P energy: -67.212 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1090.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.967289 (E_RNA) where: Base-Base interactions energy: -754.333 where: short stacking energy: -308.892 Base-Backbone interact. energy: -1.633 local terms energy: -335.000918 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: 0.278 (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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1001.444828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.444828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.718479 (E_RNA) where: Base-Base interactions energy: -679.590 where: short stacking energy: -272.400 Base-Backbone interact. energy: -0.450 local terms energy: -321.678450 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -69.778 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -997.821461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.821461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.762062 (E_RNA) where: Base-Base interactions energy: -681.554 where: short stacking energy: -281.989 Base-Backbone interact. energy: 1.581 local terms energy: -318.789110 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -74.784 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -918.838480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.838480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.665883 (E_RNA) where: Base-Base interactions energy: -638.566 where: short stacking energy: -272.046 Base-Backbone interact. energy: 0.254 local terms energy: -282.353881 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1356.648893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.648893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.295319 (E_RNA) where: Base-Base interactions energy: -948.585 where: short stacking energy: -407.125 Base-Backbone interact. energy: -0.332 local terms energy: -409.378586 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -118.422 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1335.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.160653 (E_RNA) where: Base-Base interactions energy: -936.303 where: short stacking energy: -403.839 Base-Backbone interact. energy: -1.009 local terms energy: -398.849608 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -106.685 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1283.091928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.091928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.744269 (E_RNA) where: Base-Base interactions energy: -885.333 where: short stacking energy: -394.788 Base-Backbone interact. energy: -1.410 local terms energy: -397.001205 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -63.073 tors. eta vs tors. theta energy: -108.453 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1259.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.439107 (E_RNA) where: Base-Base interactions energy: -858.155 where: short stacking energy: -382.559 Base-Backbone interact. energy: -0.433 local terms energy: -400.851245 where: bonds (distance) C4'-P energy: -69.066 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -95.781 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -115.706 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1210.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.697921 (E_RNA) where: Base-Base interactions energy: -830.876 where: short stacking energy: -365.357 Base-Backbone interact. energy: 0.331 local terms energy: -381.152291 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -107.613 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1174.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.273791 (E_RNA) where: Base-Base interactions energy: -822.448 where: short stacking energy: -348.303 Base-Backbone interact. energy: -1.171 local terms energy: -350.654930 where: bonds (distance) C4'-P energy: -65.476 bonds (distance) P-C4' energy: -74.409 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -99.067 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1095.600194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.600194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.579456 (E_RNA) where: Base-Base interactions energy: -772.063 where: short stacking energy: -320.856 Base-Backbone interact. energy: -0.497 local terms energy: -324.019190 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -94.558 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -968.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.073803 (E_RNA) where: Base-Base interactions energy: -658.971 where: short stacking energy: -286.723 Base-Backbone interact. energy: -1.066 local terms energy: -309.037305 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -65.719 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -963.251272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.251272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.232303 (E_RNA) where: Base-Base interactions energy: -656.427 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.755 local terms energy: -307.050112 where: bonds (distance) C4'-P energy: -69.391 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -60.349 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -913.422754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.422754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.566925 (E_RNA) where: Base-Base interactions energy: -634.971 where: short stacking energy: -264.799 Base-Backbone interact. energy: -1.391 local terms energy: -278.205195 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -68.643 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1355.945752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.945752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.220494 (E_RNA) where: Base-Base interactions energy: -914.386 where: short stacking energy: -415.619 Base-Backbone interact. energy: -0.225 local terms energy: -441.609007 where: bonds (distance) C4'-P energy: -79.590 bonds (distance) P-C4' energy: -87.242 flat angles C4'-P-C4' energy: -87.765 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -122.460 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1331.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.427219 (E_RNA) where: Base-Base interactions energy: -910.255 where: short stacking energy: -396.094 Base-Backbone interact. energy: -2.530 local terms energy: -418.642391 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -63.547 tors. eta vs tors. theta energy: -120.140 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1258.614276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.614276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.001374 (E_RNA) where: Base-Base interactions energy: -866.080 where: short stacking energy: -372.156 Base-Backbone interact. energy: 1.022 local terms energy: -393.942964 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -72.388 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -65.546 tors. eta vs tors. theta energy: -100.760 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1212.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.355623 (E_RNA) where: Base-Base interactions energy: -836.367 where: short stacking energy: -367.444 Base-Backbone interact. energy: 0.265 local terms energy: -377.253452 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -98.427 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1207.102096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.102096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.538137 (E_RNA) where: Base-Base interactions energy: -821.850 where: short stacking energy: -348.980 Base-Backbone interact. energy: -0.343 local terms energy: -385.345054 where: bonds (distance) C4'-P energy: -78.414 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -79.792 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -97.904 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1162.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.217846 (E_RNA) where: Base-Base interactions energy: -782.643 where: short stacking energy: -323.187 Base-Backbone interact. energy: -0.362 local terms energy: -380.213315 where: bonds (distance) C4'-P energy: -79.363 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -96.898 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1012.503711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.503711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.689293 (E_RNA) where: Base-Base interactions energy: -697.028 where: short stacking energy: -292.529 Base-Backbone interact. energy: -1.882 local terms energy: -313.779363 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -72.840 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1061.243714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.243714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.759282 (E_RNA) where: Base-Base interactions energy: -760.142 where: short stacking energy: -321.181 Base-Backbone interact. energy: 0.411 local terms energy: -302.028504 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -75.537 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -940.510859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.510859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.108237 (E_RNA) where: Base-Base interactions energy: -642.995 where: short stacking energy: -269.169 Base-Backbone interact. energy: -1.689 local terms energy: -296.424571 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -64.447 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -986.392795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.392795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.289626 (E_RNA) where: Base-Base interactions energy: -671.735 where: short stacking energy: -264.990 Base-Backbone interact. energy: -1.018 local terms energy: -314.536039 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -63.304 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1358.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.964291 (E_RNA) where: Base-Base interactions energy: -927.600 where: short stacking energy: -431.470 Base-Backbone interact. energy: -0.036 local terms energy: -431.328403 where: bonds (distance) C4'-P energy: -78.515 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -93.216 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -131.106 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1336.616392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.616392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.764448 (E_RNA) where: Base-Base interactions energy: -928.542 where: short stacking energy: -411.360 Base-Backbone interact. energy: -2.144 local terms energy: -406.078438 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -121.653 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1268.837925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.837925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.714769 (E_RNA) where: Base-Base interactions energy: -875.955 where: short stacking energy: -374.334 Base-Backbone interact. energy: -0.424 local terms energy: -393.336345 where: bonds (distance) C4'-P energy: -71.715 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -108.489 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1243.455595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.455595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.734663 (E_RNA) where: Base-Base interactions energy: -863.636 where: short stacking energy: -384.492 Base-Backbone interact. energy: -0.261 local terms energy: -379.837099 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -70.161 flat angles C4'-P-C4' energy: -89.290 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -106.108 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1212.090690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.090690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.419283 (E_RNA) where: Base-Base interactions energy: -853.339 where: short stacking energy: -398.179 Base-Backbone interact. energy: -0.258 local terms energy: -358.822459 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -112.917 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1179.844468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.402024 (E_RNA) where: Base-Base interactions energy: -810.028 where: short stacking energy: -362.238 Base-Backbone interact. energy: 1.459 local terms energy: -371.833502 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -82.855 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -91.738 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1094.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.289401 (E_RNA) where: Base-Base interactions energy: -740.835 where: short stacking energy: -323.556 Base-Backbone interact. energy: -1.502 local terms energy: -352.952340 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -81.185 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1052.947766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.720386 (E_RNA) where: Base-Base interactions energy: -747.207 where: short stacking energy: -323.346 Base-Backbone interact. energy: 0.510 local terms energy: -307.023041 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -82.034 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -971.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.821272 (E_RNA) where: Base-Base interactions energy: -676.144 where: short stacking energy: -270.037 Base-Backbone interact. energy: -1.302 local terms energy: -294.374842 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -65.415 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -56.447 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -958.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.873271 (E_RNA) where: Base-Base interactions energy: -672.781 where: short stacking energy: -285.511 Base-Backbone interact. energy: 1.754 local terms energy: -287.846631 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -65.370 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1359.709555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.709555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.972734 (E_RNA) where: Base-Base interactions energy: -938.974 where: short stacking energy: -432.432 Base-Backbone interact. energy: -0.426 local terms energy: -420.573275 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -129.473 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1356.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.156005 (E_RNA) where: Base-Base interactions energy: -938.172 where: short stacking energy: -419.492 Base-Backbone interact. energy: -1.152 local terms energy: -417.831546 where: bonds (distance) C4'-P energy: -65.946 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -84.173 flat angles P-C4'-P energy: -58.968 tors. eta vs tors. theta energy: -128.493 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1266.700205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.700205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.186799 (E_RNA) where: Base-Base interactions energy: -875.711 where: short stacking energy: -397.207 Base-Backbone interact. energy: -0.944 local terms energy: -390.531751 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -89.208 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -115.179 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1251.473811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.652924 (E_RNA) where: Base-Base interactions energy: -841.015 where: short stacking energy: -382.188 Base-Backbone interact. energy: -1.358 local terms energy: -409.279748 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -110.712 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1192.551740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.551740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.443669 (E_RNA) where: Base-Base interactions energy: -816.234 where: short stacking energy: -372.586 Base-Backbone interact. energy: -0.019 local terms energy: -377.190586 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -110.145 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1175.436713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.877904 (E_RNA) where: Base-Base interactions energy: -803.898 where: short stacking energy: -348.585 Base-Backbone interact. energy: -1.154 local terms energy: -370.826344 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -108.931 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1059.647641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.647641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.000752 (E_RNA) where: Base-Base interactions energy: -722.301 where: short stacking energy: -290.426 Base-Backbone interact. energy: 0.835 local terms energy: -338.534920 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -79.549 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1011.588313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.588313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.580358 (E_RNA) where: Base-Base interactions energy: -717.041 where: short stacking energy: -298.155 Base-Backbone interact. energy: -0.858 local terms energy: -294.681807 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -64.227 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -996.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.992325 (E_RNA) where: Base-Base interactions energy: -692.042 where: short stacking energy: -282.687 Base-Backbone interact. energy: -1.739 local terms energy: -303.210846 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -77.960 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -932.401199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.401199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.572959 (E_RNA) where: Base-Base interactions energy: -621.117 where: short stacking energy: -258.213 Base-Backbone interact. energy: 0.659 local terms energy: -313.114849 where: bonds (distance) C4'-P energy: -73.627 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -60.288 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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1385.238268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.238268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.645761 (E_RNA) where: Base-Base interactions energy: -941.209 where: short stacking energy: -438.468 Base-Backbone interact. energy: -1.710 local terms energy: -442.727304 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -78.929 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -128.281 Dist. restrs. and SS energy: 0.407 (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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1335.525188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.525188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.255563 (E_RNA) where: Base-Base interactions energy: -928.430 where: short stacking energy: -406.832 Base-Backbone interact. energy: -1.029 local terms energy: -406.797263 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -115.801 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1301.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.097539 (E_RNA) where: Base-Base interactions energy: -887.229 where: short stacking energy: -411.381 Base-Backbone interact. energy: 0.987 local terms energy: -415.854841 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -121.547 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1250.136480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.136480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.917485 (E_RNA) where: Base-Base interactions energy: -856.592 where: short stacking energy: -385.342 Base-Backbone interact. energy: -0.754 local terms energy: -393.571130 where: bonds (distance) C4'-P energy: -77.541 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -108.935 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1191.184325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.184325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.433466 (E_RNA) where: Base-Base interactions energy: -827.364 where: short stacking energy: -360.786 Base-Backbone interact. energy: 0.850 local terms energy: -364.919667 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -105.199 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1143.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.715104 (E_RNA) where: Base-Base interactions energy: -788.826 where: short stacking energy: -343.267 Base-Backbone interact. energy: -1.519 local terms energy: -353.369259 where: bonds (distance) C4'-P energy: -67.290 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -101.814 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1093.485787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.290630 (E_RNA) where: Base-Base interactions energy: -742.502 where: short stacking energy: -326.516 Base-Backbone interact. energy: 0.747 local terms energy: -352.535154 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -65.399 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -92.004 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1015.015929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.015929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.524625 (E_RNA) where: Base-Base interactions energy: -699.183 where: short stacking energy: -287.305 Base-Backbone interact. energy: -0.995 local terms energy: -315.346319 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -68.646 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1012.989827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.989827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.856564 (E_RNA) where: Base-Base interactions energy: -709.611 where: short stacking energy: -289.824 Base-Backbone interact. energy: -2.219 local terms energy: -302.026551 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -982.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.425852 (E_RNA) where: Base-Base interactions energy: -668.613 where: short stacking energy: -266.064 Base-Backbone interact. energy: -1.489 local terms energy: -313.323508 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -70.218 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1354.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.061748 (E_RNA) where: Base-Base interactions energy: -929.800 where: short stacking energy: -415.500 Base-Backbone interact. energy: -1.328 local terms energy: -423.933881 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -80.656 flat angles C4'-P-C4' energy: -85.805 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -125.133 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1294.444729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.444729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.810054 (E_RNA) where: Base-Base interactions energy: -886.237 where: short stacking energy: -395.494 Base-Backbone interact. energy: -1.778 local terms energy: -406.795091 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -111.416 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: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1293.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.135475 (E_RNA) where: Base-Base interactions energy: -879.989 where: short stacking energy: -392.656 Base-Backbone interact. energy: 1.831 local terms energy: -415.978103 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -77.173 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -64.493 tors. eta vs tors. theta energy: -119.927 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1248.675641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.675641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.683200 (E_RNA) where: Base-Base interactions energy: -855.246 where: short stacking energy: -383.625 Base-Backbone interact. energy: -1.598 local terms energy: -392.838962 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -83.552 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -106.282 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1222.177117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.177117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.773140 (E_RNA) where: Base-Base interactions energy: -858.584 where: short stacking energy: -380.842 Base-Backbone interact. energy: -1.559 local terms energy: -362.630558 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -110.645 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1141.077539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.077539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.557661 (E_RNA) where: Base-Base interactions energy: -777.386 where: short stacking energy: -334.202 Base-Backbone interact. energy: -0.331 local terms energy: -364.841466 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -94.415 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1059.447304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.447304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.959611 (E_RNA) where: Base-Base interactions energy: -751.403 where: short stacking energy: -315.538 Base-Backbone interact. energy: 0.897 local terms energy: -309.452739 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -83.567 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: 454 Temperature: 1.250000 Total energy: -1059.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.353961 (E_RNA) where: Base-Base interactions energy: -748.884 where: short stacking energy: -302.331 Base-Backbone interact. energy: -0.671 local terms energy: -310.798807 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -67.679 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1049.936926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.936926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.757746 (E_RNA) where: Base-Base interactions energy: -723.183 where: short stacking energy: -295.619 Base-Backbone interact. energy: 1.015 local terms energy: -328.589190 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -83.633 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -973.382940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.382940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.053417 (E_RNA) where: Base-Base interactions energy: -676.581 where: short stacking energy: -281.460 Base-Backbone interact. energy: -0.431 local terms energy: -297.041003 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -66.398 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1336.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.678618 (E_RNA) where: Base-Base interactions energy: -909.997 where: short stacking energy: -401.393 Base-Backbone interact. energy: -1.598 local terms energy: -425.082946 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -74.056 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -125.683 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1310.529195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.529195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.051480 (E_RNA) where: Base-Base interactions energy: -900.074 where: short stacking energy: -396.063 Base-Backbone interact. energy: -0.414 local terms energy: -410.563479 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -122.378 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1259.446325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.446325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.922274 (E_RNA) where: Base-Base interactions energy: -869.724 where: short stacking energy: -376.555 Base-Backbone interact. energy: -1.042 local terms energy: -389.156132 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -86.158 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -113.396 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1248.680050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.294452 (E_RNA) where: Base-Base interactions energy: -849.041 where: short stacking energy: -373.487 Base-Backbone interact. energy: -1.153 local terms energy: -399.100498 where: bonds (distance) C4'-P energy: -75.881 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -111.409 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1199.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.986115 (E_RNA) where: Base-Base interactions energy: -826.183 where: short stacking energy: -342.742 Base-Backbone interact. energy: -0.742 local terms energy: -373.061366 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -100.444 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1131.684217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.684217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.134396 (E_RNA) where: Base-Base interactions energy: -777.466 where: short stacking energy: -327.739 Base-Backbone interact. energy: 0.303 local terms energy: -354.970531 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -70.503 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -89.720 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1033.420335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.420335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.800493 (E_RNA) where: Base-Base interactions energy: -718.884 where: short stacking energy: -299.158 Base-Backbone interact. energy: -1.117 local terms energy: -313.800120 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -76.843 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1017.318856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.318856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.245847 (E_RNA) where: Base-Base interactions energy: -688.470 where: short stacking energy: -280.264 Base-Backbone interact. energy: -1.630 local terms energy: -328.146184 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1023.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.844080 (E_RNA) where: Base-Base interactions energy: -699.171 where: short stacking energy: -279.411 Base-Backbone interact. energy: -0.963 local terms energy: -324.710310 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -74.211 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -952.352722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.352722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.052440 (E_RNA) where: Base-Base interactions energy: -674.012 where: short stacking energy: -279.509 Base-Backbone interact. energy: 0.483 local terms energy: -279.523579 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -58.410 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1346.035385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.035385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.294648 (E_RNA) where: Base-Base interactions energy: -914.852 where: short stacking energy: -421.726 Base-Backbone interact. energy: -0.799 local terms energy: -430.643446 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -70.617 tors. eta vs tors. theta energy: -125.279 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1331.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.477024 (E_RNA) where: Base-Base interactions energy: -914.919 where: short stacking energy: -412.986 Base-Backbone interact. energy: 0.532 local terms energy: -417.089587 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -79.296 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -126.535 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1313.563021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.563021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.130142 (E_RNA) where: Base-Base interactions energy: -911.446 where: short stacking energy: -417.487 Base-Backbone interact. energy: -0.520 local terms energy: -402.164157 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -84.089 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -119.270 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1240.519228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.519228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.707118 (E_RNA) where: Base-Base interactions energy: -855.200 where: short stacking energy: -363.707 Base-Backbone interact. energy: 0.519 local terms energy: -386.026155 where: bonds (distance) C4'-P energy: -76.369 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -106.195 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1163.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.180078 (E_RNA) where: Base-Base interactions energy: -803.215 where: short stacking energy: -337.647 Base-Backbone interact. energy: 0.858 local terms energy: -361.823316 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -91.075 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1181.891963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.891963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.260040 (E_RNA) where: Base-Base interactions energy: -820.334 where: short stacking energy: -352.490 Base-Backbone interact. energy: -1.437 local terms energy: -360.488772 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -103.687 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1099.901967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.901967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.164977 (E_RNA) where: Base-Base interactions energy: -741.841 where: short stacking energy: -334.372 Base-Backbone interact. energy: 0.262 local terms energy: -359.585361 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -95.589 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1015.976483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.976483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.059626 (E_RNA) where: Base-Base interactions energy: -696.359 where: short stacking energy: -294.861 Base-Backbone interact. energy: 0.806 local terms energy: -321.506387 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -76.741 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1014.169209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.169209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.877083 (E_RNA) where: Base-Base interactions energy: -689.199 where: short stacking energy: -273.143 Base-Backbone interact. energy: -0.198 local terms energy: -325.480322 where: bonds (distance) C4'-P energy: -70.720 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -68.686 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -941.967195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.967195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.825852 (E_RNA) where: Base-Base interactions energy: -653.609 where: short stacking energy: -275.739 Base-Backbone interact. energy: 2.334 local terms energy: -291.550951 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -66.658 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1351.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.523582 (E_RNA) where: Base-Base interactions energy: -936.068 where: short stacking energy: -425.709 Base-Backbone interact. energy: -1.333 local terms energy: -414.122827 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -77.113 flat angles C4'-P-C4' energy: -90.774 flat angles P-C4'-P energy: -55.992 tors. eta vs tors. theta energy: -119.350 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1354.826161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.826161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.239502 (E_RNA) where: Base-Base interactions energy: -932.033 where: short stacking energy: -398.519 Base-Backbone interact. energy: 1.805 local terms energy: -425.010921 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -85.030 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -119.748 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: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1274.854080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.854080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.165485 (E_RNA) where: Base-Base interactions energy: -877.708 where: short stacking energy: -384.260 Base-Backbone interact. energy: -0.785 local terms energy: -396.672907 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -115.258 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1218.855822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.855822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.344171 (E_RNA) where: Base-Base interactions energy: -833.208 where: short stacking energy: -354.322 Base-Backbone interact. energy: -0.817 local terms energy: -385.319121 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -105.705 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1194.136369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.136369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.819332 (E_RNA) where: Base-Base interactions energy: -812.518 where: short stacking energy: -349.968 Base-Backbone interact. energy: -0.629 local terms energy: -381.672712 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -79.951 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -108.583 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1166.869788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.869788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.345186 (E_RNA) where: Base-Base interactions energy: -782.843 where: short stacking energy: -345.037 Base-Backbone interact. energy: -0.824 local terms energy: -383.678184 where: bonds (distance) C4'-P energy: -68.764 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -103.298 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1099.840236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.840236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.587789 (E_RNA) where: Base-Base interactions energy: -749.946 where: short stacking energy: -318.048 Base-Backbone interact. energy: -1.221 local terms energy: -349.420990 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -86.268 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -88.516 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1046.910400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.910400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.067105 (E_RNA) where: Base-Base interactions energy: -700.716 where: short stacking energy: -305.868 Base-Backbone interact. energy: -0.864 local terms energy: -345.487841 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -64.265 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -976.481392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.747814 (E_RNA) where: Base-Base interactions energy: -669.034 where: short stacking energy: -275.474 Base-Backbone interact. energy: -1.359 local terms energy: -306.355242 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -944.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.799966 (E_RNA) where: Base-Base interactions energy: -661.345 where: short stacking energy: -278.251 Base-Backbone interact. energy: -2.722 local terms energy: -281.732541 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -64.735 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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1357.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.296964 (E_RNA) where: Base-Base interactions energy: -916.503 where: short stacking energy: -426.381 Base-Backbone interact. energy: -0.249 local terms energy: -441.544524 where: bonds (distance) C4'-P energy: -80.137 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -70.905 tors. eta vs tors. theta energy: -130.056 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1310.269761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.269761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.701289 (E_RNA) where: Base-Base interactions energy: -908.313 where: short stacking energy: -393.813 Base-Backbone interact. energy: -1.017 local terms energy: -401.371858 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -108.324 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1237.652260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.652260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.002927 (E_RNA) where: Base-Base interactions energy: -864.258 where: short stacking energy: -386.908 Base-Backbone interact. energy: -0.751 local terms energy: -372.993749 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -75.482 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -104.913 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1234.214933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.214933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.827064 (E_RNA) where: Base-Base interactions energy: -842.131 where: short stacking energy: -358.443 Base-Backbone interact. energy: -0.767 local terms energy: -391.929253 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -110.074 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: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1183.822673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.822673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.340255 (E_RNA) where: Base-Base interactions energy: -825.502 where: short stacking energy: -343.932 Base-Backbone interact. energy: 0.029 local terms energy: -358.866939 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -68.653 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -85.826 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1161.411957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.411957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.206345 (E_RNA) where: Base-Base interactions energy: -806.223 where: short stacking energy: -337.674 Base-Backbone interact. energy: -1.005 local terms energy: -354.978442 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -102.491 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1078.931196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.931196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.329250 (E_RNA) where: Base-Base interactions energy: -738.755 where: short stacking energy: -311.520 Base-Backbone interact. energy: -0.763 local terms energy: -340.811637 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -51.196 tors. eta vs tors. theta energy: -82.731 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1032.821297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.821297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.220080 (E_RNA) where: Base-Base interactions energy: -724.343 where: short stacking energy: -298.424 Base-Backbone interact. energy: -1.420 local terms energy: -307.457209 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -71.560 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: 458 Temperature: 1.300000 Total energy: -990.294741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.294741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.075216 (E_RNA) where: Base-Base interactions energy: -680.093 where: short stacking energy: -279.655 Base-Backbone interact. energy: 1.082 local terms energy: -312.064729 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -74.146 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -75.494 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -967.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.485487 (E_RNA) where: Base-Base interactions energy: -672.194 where: short stacking energy: -281.361 Base-Backbone interact. energy: -1.741 local terms energy: -294.550328 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -73.468 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1365.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.868191 (E_RNA) where: Base-Base interactions energy: -947.761 where: short stacking energy: -413.180 Base-Backbone interact. energy: -0.568 local terms energy: -417.539172 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -85.405 flat angles C4'-P-C4' energy: -80.962 flat angles P-C4'-P energy: -63.502 tors. eta vs tors. theta energy: -120.527 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1301.951782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.951782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.384717 (E_RNA) where: Base-Base interactions energy: -898.633 where: short stacking energy: -391.155 Base-Backbone interact. energy: -1.192 local terms energy: -402.559533 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -75.847 flat angles C4'-P-C4' energy: -87.646 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -115.365 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1279.638255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.638255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.371350 (E_RNA) where: Base-Base interactions energy: -868.156 where: short stacking energy: -396.191 Base-Backbone interact. energy: -1.010 local terms energy: -411.205360 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -76.673 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -115.716 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1243.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.396896 (E_RNA) where: Base-Base interactions energy: -852.311 where: short stacking energy: -376.837 Base-Backbone interact. energy: -1.339 local terms energy: -390.746943 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -87.562 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -107.586 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1180.249417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.249417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.156201 (E_RNA) where: Base-Base interactions energy: -806.688 where: short stacking energy: -349.466 Base-Backbone interact. energy: -0.812 local terms energy: -373.656109 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -102.927 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1156.958966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.958966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.471407 (E_RNA) where: Base-Base interactions energy: -787.171 where: short stacking energy: -328.394 Base-Backbone interact. energy: 1.598 local terms energy: -371.898485 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -79.443 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -89.708 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: 459 Temperature: 1.200000 Total energy: -1105.157195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.157195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.949765 (E_RNA) where: Base-Base interactions energy: -776.136 where: short stacking energy: -321.474 Base-Backbone interact. energy: 2.274 local terms energy: -333.088206 where: bonds (distance) C4'-P energy: -68.733 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -97.319 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1111.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.324695 (E_RNA) where: Base-Base interactions energy: -764.252 where: short stacking energy: -319.079 Base-Backbone interact. energy: -1.131 local terms energy: -346.941630 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -88.731 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: 459 Temperature: 1.300000 Total energy: -994.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.905808 (E_RNA) where: Base-Base interactions energy: -664.843 where: short stacking energy: -280.870 Base-Backbone interact. energy: 1.370 local terms energy: -332.432480 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -939.159604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.159604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.723988 (E_RNA) where: Base-Base interactions energy: -658.867 where: short stacking energy: -286.774 Base-Backbone interact. energy: -0.761 local terms energy: -280.095546 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -76.690 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1364.889430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.889430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.848477 (E_RNA) where: Base-Base interactions energy: -961.917 where: short stacking energy: -456.896 Base-Backbone interact. energy: -1.031 local terms energy: -402.900554 where: bonds (distance) C4'-P energy: -70.782 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -129.722 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1292.151797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.151797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.577993 (E_RNA) where: Base-Base interactions energy: -895.740 where: short stacking energy: -380.104 Base-Backbone interact. energy: -1.541 local terms energy: -395.297401 where: bonds (distance) C4'-P energy: -68.374 bonds (distance) P-C4' energy: -77.111 flat angles C4'-P-C4' energy: -87.124 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -94.733 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1292.497173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.497173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.918447 (E_RNA) where: Base-Base interactions energy: -899.837 where: short stacking energy: -397.842 Base-Backbone interact. energy: -1.979 local terms energy: -391.102682 where: bonds (distance) C4'-P energy: -74.383 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -82.032 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -120.294 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1229.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.523553 (E_RNA) where: Base-Base interactions energy: -846.088 where: short stacking energy: -372.143 Base-Backbone interact. energy: -1.739 local terms energy: -381.696614 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -69.739 flat angles C4'-P-C4' energy: -84.512 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -103.213 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1173.608095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.608095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.295655 (E_RNA) where: Base-Base interactions energy: -794.941 where: short stacking energy: -341.228 Base-Backbone interact. energy: -0.152 local terms energy: -379.203274 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -61.129 tors. eta vs tors. theta energy: -99.155 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: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1172.628595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.628595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.265856 (E_RNA) where: Base-Base interactions energy: -808.624 where: short stacking energy: -350.073 Base-Backbone interact. energy: 4.530 local terms energy: -369.172165 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -99.938 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1121.164168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.164168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.774362 (E_RNA) where: Base-Base interactions energy: -774.666 where: short stacking energy: -318.822 Base-Backbone interact. energy: -1.514 local terms energy: -345.594425 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -85.703 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1082.131960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.316028 (E_RNA) where: Base-Base interactions energy: -761.560 where: short stacking energy: -296.897 Base-Backbone interact. energy: -0.698 local terms energy: -320.058178 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -82.476 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1001.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.004831 (E_RNA) where: Base-Base interactions energy: -684.296 where: short stacking energy: -297.251 Base-Backbone interact. energy: -0.431 local terms energy: -317.277371 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -75.761 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -965.937685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.937685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.851720 (E_RNA) where: Base-Base interactions energy: -676.862 where: short stacking energy: -283.233 Base-Backbone interact. energy: 0.794 local terms energy: -290.784392 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -66.271 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1379.742525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.018495 (E_RNA) where: Base-Base interactions energy: -950.753 where: short stacking energy: -432.054 Base-Backbone interact. energy: -2.061 local terms energy: -427.204667 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -90.531 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -129.495 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1308.889037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.889037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.277441 (E_RNA) where: Base-Base interactions energy: -920.012 where: short stacking energy: -397.769 Base-Backbone interact. energy: -0.640 local terms energy: -388.625267 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -83.705 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -107.271 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1315.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.436408 (E_RNA) where: Base-Base interactions energy: -889.429 where: short stacking energy: -408.274 Base-Backbone interact. energy: -2.741 local terms energy: -424.266741 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -76.811 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -127.417 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1216.460508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.460508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.933995 (E_RNA) where: Base-Base interactions energy: -840.657 where: short stacking energy: -367.229 Base-Backbone interact. energy: -0.839 local terms energy: -375.437778 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -64.932 tors. eta vs tors. theta energy: -95.446 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1200.096604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.096604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.397649 (E_RNA) where: Base-Base interactions energy: -849.949 where: short stacking energy: -368.470 Base-Backbone interact. energy: -1.286 local terms energy: -349.162481 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -104.481 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1154.855419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.855419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.709612 (E_RNA) where: Base-Base interactions energy: -804.500 where: short stacking energy: -353.262 Base-Backbone interact. energy: -0.035 local terms energy: -351.174311 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -97.211 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1132.122539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.122539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.598390 (E_RNA) where: Base-Base interactions energy: -796.545 where: short stacking energy: -337.455 Base-Backbone interact. energy: 1.495 local terms energy: -337.548295 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -95.126 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1026.556168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.556168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.572455 (E_RNA) where: Base-Base interactions energy: -693.203 where: short stacking energy: -291.953 Base-Backbone interact. energy: 2.076 local terms energy: -336.445702 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -73.945 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -993.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.933525 (E_RNA) where: Base-Base interactions energy: -689.807 where: short stacking energy: -293.880 Base-Backbone interact. energy: -0.866 local terms energy: -304.260211 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -70.840 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -950.667582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.667582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.963965 (E_RNA) where: Base-Base interactions energy: -682.749 where: short stacking energy: -279.722 Base-Backbone interact. energy: -0.636 local terms energy: -267.578597 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -67.231 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1370.811661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.811661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.306714 (E_RNA) where: Base-Base interactions energy: -934.823 where: short stacking energy: -411.829 Base-Backbone interact. energy: 0.457 local terms energy: -436.939855 where: bonds (distance) C4'-P energy: -82.646 bonds (distance) P-C4' energy: -76.049 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -124.454 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1335.167736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.167736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.886000 (E_RNA) where: Base-Base interactions energy: -918.126 where: short stacking energy: -401.723 Base-Backbone interact. energy: -1.186 local terms energy: -416.574084 where: bonds (distance) C4'-P energy: -82.017 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -89.828 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -111.482 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1289.850653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.162566 (E_RNA) where: Base-Base interactions energy: -900.803 where: short stacking energy: -393.050 Base-Backbone interact. energy: -1.521 local terms energy: -387.837923 where: bonds (distance) C4'-P energy: -78.381 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -108.527 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1213.689538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.689538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.807901 (E_RNA) where: Base-Base interactions energy: -838.212 where: short stacking energy: -355.502 Base-Backbone interact. energy: -1.348 local terms energy: -374.247546 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -85.654 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -103.434 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1220.373509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.373509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.270139 (E_RNA) where: Base-Base interactions energy: -844.825 where: short stacking energy: -379.299 Base-Backbone interact. energy: -1.000 local terms energy: -375.445786 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -78.852 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -108.922 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1200.010970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.010970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.230091 (E_RNA) where: Base-Base interactions energy: -816.507 where: short stacking energy: -347.671 Base-Backbone interact. energy: 1.100 local terms energy: -384.822571 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -71.531 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -63.847 tors. eta vs tors. theta energy: -94.885 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1120.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.910234 (E_RNA) where: Base-Base interactions energy: -784.100 where: short stacking energy: -343.658 Base-Backbone interact. energy: -1.209 local terms energy: -335.600834 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -97.193 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1059.784122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.784122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.438842 (E_RNA) where: Base-Base interactions energy: -709.960 where: short stacking energy: -313.091 Base-Backbone interact. energy: -0.434 local terms energy: -350.044622 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -93.675 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -953.161908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.161908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.111735 (E_RNA) where: Base-Base interactions energy: -651.878 where: short stacking energy: -262.440 Base-Backbone interact. energy: -0.053 local terms energy: -302.180729 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -57.754 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -929.411117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.411117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.346101 (E_RNA) where: Base-Base interactions energy: -623.106 where: short stacking energy: -263.066 Base-Backbone interact. energy: 2.325 local terms energy: -309.564771 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -60.232 tors. eta vs tors. theta energy: -69.031 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1351.532583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.532583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.267122 (E_RNA) where: Base-Base interactions energy: -943.782 where: short stacking energy: -420.159 Base-Backbone interact. energy: -0.915 local terms energy: -407.570069 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -87.473 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -117.413 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1328.946438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.946438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.323383 (E_RNA) where: Base-Base interactions energy: -924.954 where: short stacking energy: -416.030 Base-Backbone interact. energy: 1.980 local terms energy: -406.349848 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -85.710 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -118.348 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1296.980888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.980888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.065191 (E_RNA) where: Base-Base interactions energy: -908.565 where: short stacking energy: -389.218 Base-Backbone interact. energy: 0.789 local terms energy: -390.289267 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -85.079 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -114.027 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1228.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.982811 (E_RNA) where: Base-Base interactions energy: -841.631 where: short stacking energy: -383.445 Base-Backbone interact. energy: -0.127 local terms energy: -387.225368 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -119.582 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1190.381195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.381195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.913462 (E_RNA) where: Base-Base interactions energy: -838.882 where: short stacking energy: -367.729 Base-Backbone interact. energy: -1.657 local terms energy: -350.375139 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -104.048 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1152.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.104780 (E_RNA) where: Base-Base interactions energy: -816.948 where: short stacking energy: -348.252 Base-Backbone interact. energy: -3.339 local terms energy: -332.817454 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -96.827 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1100.216144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.216144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.101425 (E_RNA) where: Base-Base interactions energy: -746.082 where: short stacking energy: -338.514 Base-Backbone interact. energy: 0.515 local terms energy: -355.533714 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -88.482 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1001.323349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.758450 (E_RNA) where: Base-Base interactions energy: -682.813 where: short stacking energy: -282.014 Base-Backbone interact. energy: -0.446 local terms energy: -318.499276 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -66.535 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -999.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.978575 (E_RNA) where: Base-Base interactions energy: -686.716 where: short stacking energy: -286.550 Base-Backbone interact. energy: -1.119 local terms energy: -312.144370 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -946.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.673887 (E_RNA) where: Base-Base interactions energy: -645.170 where: short stacking energy: -268.577 Base-Backbone interact. energy: 0.548 local terms energy: -302.051828 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -60.968 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1375.525530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.525530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.884926 (E_RNA) where: Base-Base interactions energy: -936.650 where: short stacking energy: -426.954 Base-Backbone interact. energy: 0.541 local terms energy: -439.775619 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -88.838 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -131.713 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1304.110384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.110384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.612087 (E_RNA) where: Base-Base interactions energy: -900.310 where: short stacking energy: -381.956 Base-Backbone interact. energy: -1.757 local terms energy: -402.544534 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -67.779 tors. eta vs tors. theta energy: -108.596 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1297.079479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.079479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.657911 (E_RNA) where: Base-Base interactions energy: -897.366 where: short stacking energy: -382.029 Base-Backbone interact. energy: -0.813 local terms energy: -399.478347 where: bonds (distance) C4'-P energy: -73.594 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -85.358 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -109.215 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1229.379633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.043837 (E_RNA) where: Base-Base interactions energy: -848.924 where: short stacking energy: -379.090 Base-Backbone interact. energy: -1.363 local terms energy: -379.756947 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -110.386 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1197.091803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.091803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.344572 (E_RNA) where: Base-Base interactions energy: -824.435 where: short stacking energy: -370.198 Base-Backbone interact. energy: -0.666 local terms energy: -372.242954 where: bonds (distance) C4'-P energy: -71.303 bonds (distance) P-C4' energy: -71.403 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -104.142 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1148.996326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.515808 (E_RNA) where: Base-Base interactions energy: -799.152 where: short stacking energy: -336.760 Base-Backbone interact. energy: -1.939 local terms energy: -348.424145 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -93.345 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1116.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.172899 (E_RNA) where: Base-Base interactions energy: -759.352 where: short stacking energy: -322.687 Base-Backbone interact. energy: -2.454 local terms energy: -355.366131 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -88.194 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1022.222768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.222768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.800886 (E_RNA) where: Base-Base interactions energy: -688.594 where: short stacking energy: -301.428 Base-Backbone interact. energy: -0.888 local terms energy: -333.319264 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -68.727 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -972.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.769668 (E_RNA) where: Base-Base interactions energy: -671.143 where: short stacking energy: -287.428 Base-Backbone interact. energy: -1.203 local terms energy: -301.423732 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -64.977 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -70.332 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -928.442382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.442382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.768888 (E_RNA) where: Base-Base interactions energy: -643.958 where: short stacking energy: -266.653 Base-Backbone interact. energy: -0.970 local terms energy: -283.841482 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -55.592 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1348.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.386010 (E_RNA) where: Base-Base interactions energy: -918.242 where: short stacking energy: -405.277 Base-Backbone interact. energy: -0.461 local terms energy: -429.682945 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -81.124 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -119.308 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1303.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.843273 (E_RNA) where: Base-Base interactions energy: -898.077 where: short stacking energy: -390.701 Base-Backbone interact. energy: -0.176 local terms energy: -405.589992 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -62.242 tors. eta vs tors. theta energy: -112.735 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1274.406956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.273938 (E_RNA) where: Base-Base interactions energy: -895.547 where: short stacking energy: -404.839 Base-Backbone interact. energy: -2.215 local terms energy: -377.511975 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -114.250 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1230.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.398644 (E_RNA) where: Base-Base interactions energy: -856.962 where: short stacking energy: -374.296 Base-Backbone interact. energy: -1.163 local terms energy: -372.273491 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -106.681 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1234.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.726696 (E_RNA) where: Base-Base interactions energy: -858.059 where: short stacking energy: -384.718 Base-Backbone interact. energy: -0.502 local terms energy: -377.165819 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -111.209 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1154.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.286544 (E_RNA) where: Base-Base interactions energy: -781.790 where: short stacking energy: -327.014 Base-Backbone interact. energy: -1.958 local terms energy: -371.538117 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -84.545 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -94.683 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1102.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.639386 (E_RNA) where: Base-Base interactions energy: -748.924 where: short stacking energy: -338.289 Base-Backbone interact. energy: -0.722 local terms energy: -352.993091 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -70.072 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -95.544 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1029.028557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.028557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.976841 (E_RNA) where: Base-Base interactions energy: -704.146 where: short stacking energy: -291.749 Base-Backbone interact. energy: -0.501 local terms energy: -325.329246 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -82.382 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -73.234 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -988.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.110621 (E_RNA) where: Base-Base interactions energy: -685.041 where: short stacking energy: -271.005 Base-Backbone interact. energy: 0.338 local terms energy: -304.407632 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -64.461 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -933.409848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.409848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.842564 (E_RNA) where: Base-Base interactions energy: -637.510 where: short stacking energy: -267.444 Base-Backbone interact. energy: 1.750 local terms energy: -299.082794 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: 1.433 (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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1353.594240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.594240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.987878 (E_RNA) where: Base-Base interactions energy: -929.733 where: short stacking energy: -424.047 Base-Backbone interact. energy: -0.254 local terms energy: -424.001170 where: bonds (distance) C4'-P energy: -73.722 bonds (distance) P-C4' energy: -71.129 flat angles C4'-P-C4' energy: -91.092 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -125.675 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1326.819038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.272845 (E_RNA) where: Base-Base interactions energy: -905.419 where: short stacking energy: -392.445 Base-Backbone interact. energy: -0.729 local terms energy: -421.124680 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -76.975 flat angles C4'-P-C4' energy: -88.570 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -118.857 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: 466 Temperature: 1.000000 Total energy: -1287.769603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.769603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.863589 (E_RNA) where: Base-Base interactions energy: -871.485 where: short stacking energy: -394.672 Base-Backbone interact. energy: 0.013 local terms energy: -416.390929 where: bonds (distance) C4'-P energy: -79.272 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -87.884 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -123.305 Dist. restrs. and SS energy: 0.094 (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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1265.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.111296 (E_RNA) where: Base-Base interactions energy: -878.615 where: short stacking energy: -383.688 Base-Backbone interact. energy: 1.169 local terms energy: -388.664942 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -60.453 tors. eta vs tors. theta energy: -116.831 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1208.968401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.968401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.288738 (E_RNA) where: Base-Base interactions energy: -836.090 where: short stacking energy: -374.823 Base-Backbone interact. energy: 0.211 local terms energy: -374.409900 where: bonds (distance) C4'-P energy: -73.139 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -110.573 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1159.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.592461 (E_RNA) where: Base-Base interactions energy: -823.467 where: short stacking energy: -350.985 Base-Backbone interact. energy: -1.732 local terms energy: -334.393707 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -73.123 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -97.777 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: 466 Temperature: 1.200000 Total energy: -1126.495104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.495104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.187513 (E_RNA) where: Base-Base interactions energy: -773.832 where: short stacking energy: -326.011 Base-Backbone interact. energy: -1.423 local terms energy: -351.932978 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -76.533 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -87.171 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -994.440984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.440984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.671313 (E_RNA) where: Base-Base interactions energy: -678.862 where: short stacking energy: -290.117 Base-Backbone interact. energy: -2.277 local terms energy: -314.532435 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -80.038 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -981.293908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.293908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.984008 (E_RNA) where: Base-Base interactions energy: -673.635 where: short stacking energy: -275.840 Base-Backbone interact. energy: -1.261 local terms energy: -307.088445 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -76.259 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -932.043433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.043433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.829151 (E_RNA) where: Base-Base interactions energy: -657.585 where: short stacking energy: -264.301 Base-Backbone interact. energy: -2.614 local terms energy: -272.630071 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -46.878 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1355.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.476774 (E_RNA) where: Base-Base interactions energy: -924.533 where: short stacking energy: -422.683 Base-Backbone interact. energy: -0.253 local terms energy: -430.690974 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -132.244 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: 467 Temperature: 0.950000 Total energy: -1316.652923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.652923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.783529 (E_RNA) where: Base-Base interactions energy: -916.867 where: short stacking energy: -404.046 Base-Backbone interact. energy: 0.216 local terms energy: -400.132140 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -92.704 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -108.583 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1275.173121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.173121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.611745 (E_RNA) where: Base-Base interactions energy: -869.519 where: short stacking energy: -387.344 Base-Backbone interact. energy: -0.370 local terms energy: -405.722066 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -116.071 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1248.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.626503 (E_RNA) where: Base-Base interactions energy: -857.486 where: short stacking energy: -370.916 Base-Backbone interact. energy: 0.308 local terms energy: -392.448401 where: bonds (distance) C4'-P energy: -73.743 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -86.838 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -104.824 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1195.519381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.519381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.200445 (E_RNA) where: Base-Base interactions energy: -835.556 where: short stacking energy: -340.135 Base-Backbone interact. energy: -1.284 local terms energy: -359.360672 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -85.775 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1155.026873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.026873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.405534 (E_RNA) where: Base-Base interactions energy: -793.785 where: short stacking energy: -330.714 Base-Backbone interact. energy: -1.271 local terms energy: -360.349257 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -93.414 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1117.528955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.528955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.885814 (E_RNA) where: Base-Base interactions energy: -781.786 where: short stacking energy: -320.773 Base-Backbone interact. energy: -1.905 local terms energy: -334.194149 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -80.778 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1033.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.404732 (E_RNA) where: Base-Base interactions energy: -704.596 where: short stacking energy: -307.315 Base-Backbone interact. energy: -1.042 local terms energy: -327.766389 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -79.707 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -962.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.213798 (E_RNA) where: Base-Base interactions energy: -663.543 where: short stacking energy: -278.807 Base-Backbone interact. energy: -0.249 local terms energy: -300.421319 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -66.245 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -945.803802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.803802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.646340 (E_RNA) where: Base-Base interactions energy: -663.807 where: short stacking energy: -272.674 Base-Backbone interact. energy: 0.007 local terms energy: -283.846880 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1353.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.773980 (E_RNA) where: Base-Base interactions energy: -911.370 where: short stacking energy: -423.024 Base-Backbone interact. energy: 0.246 local terms energy: -443.650225 where: bonds (distance) C4'-P energy: -80.120 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -67.646 tors. eta vs tors. theta energy: -128.281 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1354.114452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.114452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.517870 (E_RNA) where: Base-Base interactions energy: -922.001 where: short stacking energy: -414.371 Base-Backbone interact. energy: -1.144 local terms energy: -431.373005 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -120.281 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: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1292.948919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.948919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.411716 (E_RNA) where: Base-Base interactions energy: -879.166 where: short stacking energy: -398.531 Base-Backbone interact. energy: -0.626 local terms energy: -413.620011 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -81.767 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -116.018 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1258.522394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.522394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.650065 (E_RNA) where: Base-Base interactions energy: -879.615 where: short stacking energy: -393.894 Base-Backbone interact. energy: -0.569 local terms energy: -379.465738 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -90.341 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -107.685 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1171.073238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.073238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.675631 (E_RNA) where: Base-Base interactions energy: -819.893 where: short stacking energy: -362.038 Base-Backbone interact. energy: 2.664 local terms energy: -354.446223 where: bonds (distance) C4'-P energy: -72.179 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -95.213 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1184.864269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.864269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.475020 (E_RNA) where: Base-Base interactions energy: -811.140 where: short stacking energy: -359.362 Base-Backbone interact. energy: -1.018 local terms energy: -373.316628 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -111.352 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1124.695802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.695802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.155959 (E_RNA) where: Base-Base interactions energy: -767.428 where: short stacking energy: -330.186 Base-Backbone interact. energy: 1.955 local terms energy: -359.683111 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -94.363 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -992.337239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.337239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.752887 (E_RNA) where: Base-Base interactions energy: -690.939 where: short stacking energy: -292.363 Base-Backbone interact. energy: -0.363 local terms energy: -301.451264 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -76.540 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -983.129807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.129807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.747202 (E_RNA) where: Base-Base interactions energy: -681.424 where: short stacking energy: -284.897 Base-Backbone interact. energy: -0.997 local terms energy: -301.325411 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -69.422 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -932.448513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.448513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.922932 (E_RNA) where: Base-Base interactions energy: -657.105 where: short stacking energy: -276.620 Base-Backbone interact. energy: 0.199 local terms energy: -276.016615 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -73.611 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1376.149221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.149221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.197699 (E_RNA) where: Base-Base interactions energy: -932.911 where: short stacking energy: -417.214 Base-Backbone interact. energy: 0.184 local terms energy: -444.469911 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -84.338 flat angles C4'-P-C4' energy: -87.237 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -131.692 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1364.419944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.419944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.720112 (E_RNA) where: Base-Base interactions energy: -942.488 where: short stacking energy: -420.521 Base-Backbone interact. energy: -2.698 local terms energy: -419.534021 where: bonds (distance) C4'-P energy: -77.990 bonds (distance) P-C4' energy: -81.038 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -122.461 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1300.829543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.829543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.599408 (E_RNA) where: Base-Base interactions energy: -887.170 where: short stacking energy: -413.011 Base-Backbone interact. energy: 0.378 local terms energy: -414.807084 where: bonds (distance) C4'-P energy: -81.208 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -89.883 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -122.365 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1257.303111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.303111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.197839 (E_RNA) where: Base-Base interactions energy: -856.952 where: short stacking energy: -356.242 Base-Backbone interact. energy: -1.275 local terms energy: -399.971058 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -111.261 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1175.672153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.672153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.504897 (E_RNA) where: Base-Base interactions energy: -802.016 where: short stacking energy: -355.390 Base-Backbone interact. energy: -0.624 local terms energy: -373.864786 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -103.435 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1177.827316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.827316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.411396 (E_RNA) where: Base-Base interactions energy: -816.381 where: short stacking energy: -338.502 Base-Backbone interact. energy: -1.576 local terms energy: -360.454784 where: bonds (distance) C4'-P energy: -70.161 bonds (distance) P-C4' energy: -71.851 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -96.380 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1114.738129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.738129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.228376 (E_RNA) where: Base-Base interactions energy: -756.327 where: short stacking energy: -322.152 Base-Backbone interact. energy: 0.568 local terms energy: -359.470074 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -89.425 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1012.627085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.627085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.201392 (E_RNA) where: Base-Base interactions energy: -694.964 where: short stacking energy: -293.645 Base-Backbone interact. energy: 0.912 local terms energy: -319.149772 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -81.557 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1005.060983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.060983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.418888 (E_RNA) where: Base-Base interactions energy: -692.543 where: short stacking energy: -290.967 Base-Backbone interact. energy: 0.298 local terms energy: -313.173891 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -911.376105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.376105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.758777 (E_RNA) where: Base-Base interactions energy: -631.391 where: short stacking energy: -254.712 Base-Backbone interact. energy: 3.720 local terms energy: -285.087890 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -74.499 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1355.888936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.888936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.825416 (E_RNA) where: Base-Base interactions energy: -928.390 where: short stacking energy: -425.685 Base-Backbone interact. energy: -0.523 local terms energy: -427.913162 where: bonds (distance) C4'-P energy: -75.669 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -87.129 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -126.248 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1347.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.866354 (E_RNA) where: Base-Base interactions energy: -915.229 where: short stacking energy: -411.325 Base-Backbone interact. energy: -0.924 local terms energy: -431.712909 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -124.353 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1283.483978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.483978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.780195 (E_RNA) where: Base-Base interactions energy: -888.847 where: short stacking energy: -405.352 Base-Backbone interact. energy: -0.745 local terms energy: -394.188276 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -125.368 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1247.438626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.438626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.569841 (E_RNA) where: Base-Base interactions energy: -857.041 where: short stacking energy: -363.100 Base-Backbone interact. energy: 0.551 local terms energy: -392.079486 where: bonds (distance) C4'-P energy: -77.792 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -79.423 flat angles P-C4'-P energy: -60.802 tors. eta vs tors. theta energy: -104.131 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1178.170909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.170909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.366785 (E_RNA) where: Base-Base interactions energy: -799.704 where: short stacking energy: -333.178 Base-Backbone interact. energy: -1.134 local terms energy: -377.529706 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -80.512 flat angles C4'-P-C4' energy: -75.760 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -89.388 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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1142.251590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.251590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.292496 (E_RNA) where: Base-Base interactions energy: -806.277 where: short stacking energy: -328.437 Base-Backbone interact. energy: -0.608 local terms energy: -336.407109 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -73.231 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -91.041 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: 470 Temperature: 1.200000 Total energy: -1089.032683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.032683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.423279 (E_RNA) where: Base-Base interactions energy: -751.528 where: short stacking energy: -313.667 Base-Backbone interact. energy: -0.335 local terms energy: -337.560687 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -83.426 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1061.931032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.931032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.858649 (E_RNA) where: Base-Base interactions energy: -708.846 where: short stacking energy: -313.221 Base-Backbone interact. energy: -0.534 local terms energy: -353.477957 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -68.596 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -93.293 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -964.451662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.451662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.223361 (E_RNA) where: Base-Base interactions energy: -654.648 where: short stacking energy: -260.106 Base-Backbone interact. energy: -1.382 local terms energy: -309.192586 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -60.379 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -925.311250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.311250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.285312 (E_RNA) where: Base-Base interactions energy: -632.735 where: short stacking energy: -243.764 Base-Backbone interact. energy: 1.324 local terms energy: -294.874757 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -59.506 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1355.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.280409 (E_RNA) where: Base-Base interactions energy: -929.813 where: short stacking energy: -411.489 Base-Backbone interact. energy: -1.909 local terms energy: -424.558465 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -87.428 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -123.474 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: 471 Temperature: 0.950000 Total energy: -1345.685979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.685979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.165218 (E_RNA) where: Base-Base interactions energy: -933.881 where: short stacking energy: -401.975 Base-Backbone interact. energy: -3.893 local terms energy: -408.391696 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -60.777 tors. eta vs tors. theta energy: -117.764 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1304.680177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.680177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.120564 (E_RNA) where: Base-Base interactions energy: -895.813 where: short stacking energy: -401.780 Base-Backbone interact. energy: -0.589 local terms energy: -408.718004 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -78.072 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -113.624 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1218.389409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.389409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.169460 (E_RNA) where: Base-Base interactions energy: -847.503 where: short stacking energy: -355.415 Base-Backbone interact. energy: -0.931 local terms energy: -370.735957 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -100.577 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: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1154.791971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.791971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.153739 (E_RNA) where: Base-Base interactions energy: -780.462 where: short stacking energy: -324.476 Base-Backbone interact. energy: 1.969 local terms energy: -376.661384 where: bonds (distance) C4'-P energy: -82.439 bonds (distance) P-C4' energy: -81.948 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -88.761 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1172.128810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.128810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.449022 (E_RNA) where: Base-Base interactions energy: -832.030 where: short stacking energy: -339.550 Base-Backbone interact. energy: -1.057 local terms energy: -339.361828 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -91.504 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1068.379265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.379265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.029203 (E_RNA) where: Base-Base interactions energy: -743.226 where: short stacking energy: -320.747 Base-Backbone interact. energy: -1.334 local terms energy: -324.468720 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -82.921 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1019.155767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.155767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.550724 (E_RNA) where: Base-Base interactions energy: -703.201 where: short stacking energy: -297.753 Base-Backbone interact. energy: -1.772 local terms energy: -314.577911 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -70.986 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -75.296 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -987.489276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.489276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.188469 (E_RNA) where: Base-Base interactions energy: -667.699 where: short stacking energy: -278.055 Base-Backbone interact. energy: -1.037 local terms energy: -319.452729 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -69.999 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -933.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.867351 (E_RNA) where: Base-Base interactions energy: -646.741 where: short stacking energy: -262.656 Base-Backbone interact. energy: 1.647 local terms energy: -288.773475 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -63.361 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1357.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.547950 (E_RNA) where: Base-Base interactions energy: -922.135 where: short stacking energy: -418.096 Base-Backbone interact. energy: -0.471 local terms energy: -434.942249 where: bonds (distance) C4'-P energy: -79.921 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -63.157 tors. eta vs tors. theta energy: -123.412 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: 472 Temperature: 0.950000 Total energy: -1343.004302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.004302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.290537 (E_RNA) where: Base-Base interactions energy: -921.738 where: short stacking energy: -409.398 Base-Backbone interact. energy: -0.879 local terms energy: -420.673086 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -64.230 tors. eta vs tors. theta energy: -123.035 Dist. restrs. and SS energy: 0.286 (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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1323.469000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.868089 (E_RNA) where: Base-Base interactions energy: -916.838 where: short stacking energy: -397.674 Base-Backbone interact. energy: -1.565 local terms energy: -405.465187 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -81.768 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -121.683 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1235.783602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.783602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.690636 (E_RNA) where: Base-Base interactions energy: -835.392 where: short stacking energy: -369.997 Base-Backbone interact. energy: -0.474 local terms energy: -400.824617 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -115.086 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1215.470782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.470782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.774255 (E_RNA) where: Base-Base interactions energy: -862.654 where: short stacking energy: -369.089 Base-Backbone interact. energy: -0.700 local terms energy: -352.419723 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -105.187 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1161.921878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.921878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.358968 (E_RNA) where: Base-Base interactions energy: -814.227 where: short stacking energy: -353.226 Base-Backbone interact. energy: -1.263 local terms energy: -346.868691 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -94.515 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1110.276460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.276460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.835476 (E_RNA) where: Base-Base interactions energy: -759.832 where: short stacking energy: -316.406 Base-Backbone interact. energy: 3.972 local terms energy: -354.974953 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -87.660 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: 472 Temperature: 1.250000 Total energy: -1077.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.000447 (E_RNA) where: Base-Base interactions energy: -750.333 where: short stacking energy: -318.433 Base-Backbone interact. energy: -1.113 local terms energy: -326.554847 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -82.400 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -966.570478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.570478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.722629 (E_RNA) where: Base-Base interactions energy: -669.047 where: short stacking energy: -277.020 Base-Backbone interact. energy: -2.141 local terms energy: -296.535434 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -61.796 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: 472 Temperature: 1.350000 Total energy: -926.286271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.286271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.714810 (E_RNA) where: Base-Base interactions energy: -648.799 where: short stacking energy: -256.803 Base-Backbone interact. energy: 6.239 local terms energy: -284.154519 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -56.890 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1361.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.616383 (E_RNA) where: Base-Base interactions energy: -931.658 where: short stacking energy: -442.457 Base-Backbone interact. energy: -0.636 local terms energy: -429.322709 where: bonds (distance) C4'-P energy: -72.239 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -67.224 tors. eta vs tors. theta energy: -129.900 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1322.577257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.577257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.821551 (E_RNA) where: Base-Base interactions energy: -897.099 where: short stacking energy: -398.650 Base-Backbone interact. energy: 0.888 local terms energy: -426.610119 where: bonds (distance) C4'-P energy: -73.292 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -84.586 flat angles P-C4'-P energy: -76.587 tors. eta vs tors. theta energy: -119.551 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1291.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.536023 (E_RNA) where: Base-Base interactions energy: -915.588 where: short stacking energy: -408.318 Base-Backbone interact. energy: 3.200 local terms energy: -380.147293 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -76.952 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -114.217 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1246.479400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.479400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.719197 (E_RNA) where: Base-Base interactions energy: -861.586 where: short stacking energy: -364.567 Base-Backbone interact. energy: 1.435 local terms energy: -387.567999 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -105.294 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1191.585764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.585764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.046590 (E_RNA) where: Base-Base interactions energy: -837.888 where: short stacking energy: -361.880 Base-Backbone interact. energy: 3.857 local terms energy: -358.015100 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -82.038 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -96.286 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1153.857499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.857499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.102931 (E_RNA) where: Base-Base interactions energy: -810.110 where: short stacking energy: -346.340 Base-Backbone interact. energy: 2.321 local terms energy: -346.314415 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -88.102 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1101.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.408456 (E_RNA) where: Base-Base interactions energy: -756.809 where: short stacking energy: -312.191 Base-Backbone interact. energy: 0.524 local terms energy: -346.123253 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -74.070 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1072.152078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.152078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.294811 (E_RNA) where: Base-Base interactions energy: -772.326 where: short stacking energy: -330.800 Base-Backbone interact. energy: -0.293 local terms energy: -300.675911 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -81.184 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -968.904781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.904781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.246179 (E_RNA) where: Base-Base interactions energy: -663.516 where: short stacking energy: -278.733 Base-Backbone interact. energy: -0.964 local terms energy: -304.766827 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -70.478 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -945.131233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.131233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.825702 (E_RNA) where: Base-Base interactions energy: -643.024 where: short stacking energy: -265.163 Base-Backbone interact. energy: -0.987 local terms energy: -302.815245 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1357.532124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.532124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.738507 (E_RNA) where: Base-Base interactions energy: -923.402 where: short stacking energy: -405.489 Base-Backbone interact. energy: -1.664 local terms energy: -432.672917 where: bonds (distance) C4'-P energy: -78.769 bonds (distance) P-C4' energy: -74.937 flat angles C4'-P-C4' energy: -89.952 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -124.607 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1327.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.282259 (E_RNA) where: Base-Base interactions energy: -893.438 where: short stacking energy: -398.630 Base-Backbone interact. energy: -1.317 local terms energy: -433.527617 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -82.016 flat angles C4'-P-C4' energy: -93.578 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -120.829 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1288.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.603703 (E_RNA) where: Base-Base interactions energy: -876.375 where: short stacking energy: -380.053 Base-Backbone interact. energy: -0.598 local terms energy: -411.630479 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -64.374 tors. eta vs tors. theta energy: -114.908 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1232.825504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.993793 (E_RNA) where: Base-Base interactions energy: -830.416 where: short stacking energy: -376.383 Base-Backbone interact. energy: -0.003 local terms energy: -402.575502 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -57.465 tors. eta vs tors. theta energy: -112.404 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1185.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.486901 (E_RNA) where: Base-Base interactions energy: -830.451 where: short stacking energy: -355.332 Base-Backbone interact. energy: -0.407 local terms energy: -355.629390 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -77.954 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -96.511 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: 474 Temperature: 1.150000 Total energy: -1178.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.690480 (E_RNA) where: Base-Base interactions energy: -795.953 where: short stacking energy: -344.212 Base-Backbone interact. energy: -0.259 local terms energy: -383.479056 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -74.051 flat angles P-C4'-P energy: -59.622 tors. eta vs tors. theta energy: -113.664 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1112.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.838897 (E_RNA) where: Base-Base interactions energy: -771.371 where: short stacking energy: -324.135 Base-Backbone interact. energy: 1.802 local terms energy: -343.269422 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -86.150 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1051.255663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.992202 (E_RNA) where: Base-Base interactions energy: -729.788 where: short stacking energy: -309.975 Base-Backbone interact. energy: 0.275 local terms energy: -322.479121 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -80.507 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1003.582641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.582641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.072644 (E_RNA) where: Base-Base interactions energy: -693.350 where: short stacking energy: -293.701 Base-Backbone interact. energy: 1.466 local terms energy: -312.188725 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -79.191 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -968.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.850657 (E_RNA) where: Base-Base interactions energy: -685.276 where: short stacking energy: -287.478 Base-Backbone interact. energy: -1.660 local terms energy: -282.914532 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -79.439 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1375.813158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.813158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.312872 (E_RNA) where: Base-Base interactions energy: -954.793 where: short stacking energy: -422.774 Base-Backbone interact. energy: -2.161 local terms energy: -419.359135 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -61.358 tors. eta vs tors. theta energy: -125.192 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1297.647276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.647276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.128772 (E_RNA) where: Base-Base interactions energy: -883.333 where: short stacking energy: -406.290 Base-Backbone interact. energy: -1.491 local terms energy: -413.304758 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -77.972 flat angles C4'-P-C4' energy: -92.988 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -113.912 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1274.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.628630 (E_RNA) where: Base-Base interactions energy: -880.524 where: short stacking energy: -375.152 Base-Backbone interact. energy: -1.781 local terms energy: -392.323100 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -76.746 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -110.561 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1233.325786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.325786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.637877 (E_RNA) where: Base-Base interactions energy: -839.972 where: short stacking energy: -377.670 Base-Backbone interact. energy: -0.627 local terms energy: -393.039036 where: bonds (distance) C4'-P energy: -73.525 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -102.885 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1207.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.128879 (E_RNA) where: Base-Base interactions energy: -841.681 where: short stacking energy: -382.475 Base-Backbone interact. energy: -0.199 local terms energy: -366.248688 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -111.225 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1164.888350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.888350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.749409 (E_RNA) where: Base-Base interactions energy: -798.610 where: short stacking energy: -346.611 Base-Backbone interact. energy: -1.869 local terms energy: -365.271149 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -98.941 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1110.325784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.325784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.056854 (E_RNA) where: Base-Base interactions energy: -779.526 where: short stacking energy: -324.932 Base-Backbone interact. energy: 3.012 local terms energy: -334.543355 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -90.766 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: 475 Temperature: 1.250000 Total energy: -1068.036190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.036190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.477605 (E_RNA) where: Base-Base interactions energy: -751.561 where: short stacking energy: -301.277 Base-Backbone interact. energy: -0.747 local terms energy: -316.169712 where: bonds (distance) C4'-P energy: -66.838 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -78.914 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -998.249893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.249893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.983576 (E_RNA) where: Base-Base interactions energy: -687.793 where: short stacking energy: -287.491 Base-Backbone interact. energy: -0.611 local terms energy: -310.579619 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -76.182 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -969.813072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.813072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.778532 (E_RNA) where: Base-Base interactions energy: -674.172 where: short stacking energy: -278.422 Base-Backbone interact. energy: 0.154 local terms energy: -296.760972 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -65.364 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1337.680714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.680714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.382907 (E_RNA) where: Base-Base interactions energy: -924.223 where: short stacking energy: -415.516 Base-Backbone interact. energy: -2.402 local terms energy: -411.758006 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -119.699 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1349.717391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.717391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.231849 (E_RNA) where: Base-Base interactions energy: -926.145 where: short stacking energy: -424.774 Base-Backbone interact. energy: 0.212 local terms energy: -424.299755 where: bonds (distance) C4'-P energy: -73.601 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -93.657 flat angles P-C4'-P energy: -61.176 tors. eta vs tors. theta energy: -118.697 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: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1275.488587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.488587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.712392 (E_RNA) where: Base-Base interactions energy: -887.238 where: short stacking energy: -388.619 Base-Backbone interact. energy: -0.484 local terms energy: -387.989545 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -106.906 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1238.193901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.193901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.740258 (E_RNA) where: Base-Base interactions energy: -848.840 where: short stacking energy: -380.283 Base-Backbone interact. energy: 0.810 local terms energy: -390.710447 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -82.977 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -113.028 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1244.303743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.303743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.922365 (E_RNA) where: Base-Base interactions energy: -852.828 where: short stacking energy: -386.684 Base-Backbone interact. energy: 0.545 local terms energy: -392.639835 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -116.707 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1161.930318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.930318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.078824 (E_RNA) where: Base-Base interactions energy: -798.262 where: short stacking energy: -359.665 Base-Backbone interact. energy: -1.356 local terms energy: -363.460112 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -101.233 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1115.444707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.444707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.804172 (E_RNA) where: Base-Base interactions energy: -773.046 where: short stacking energy: -316.415 Base-Backbone interact. energy: -0.699 local terms energy: -343.059333 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -90.664 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1074.398080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.398080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.014334 (E_RNA) where: Base-Base interactions energy: -749.537 where: short stacking energy: -316.538 Base-Backbone interact. energy: -1.244 local terms energy: -324.233441 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -86.312 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -976.083843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.083843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.183465 (E_RNA) where: Base-Base interactions energy: -669.873 where: short stacking energy: -283.924 Base-Backbone interact. energy: -1.158 local terms energy: -306.153144 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1000.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.949947 (E_RNA) where: Base-Base interactions energy: -683.016 where: short stacking energy: -298.751 Base-Backbone interact. energy: -0.276 local terms energy: -317.657790 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -80.327 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1345.839024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.839024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.136079 (E_RNA) where: Base-Base interactions energy: -923.271 where: short stacking energy: -422.045 Base-Backbone interact. energy: 2.318 local terms energy: -425.183399 where: bonds (distance) C4'-P energy: -77.784 bonds (distance) P-C4' energy: -74.551 flat angles C4'-P-C4' energy: -95.411 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -118.925 Dist. restrs. and SS energy: 0.297 (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: 477 Temperature: 0.950000 Total energy: -1349.660621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.660621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.064680 (E_RNA) where: Base-Base interactions energy: -925.262 where: short stacking energy: -425.797 Base-Backbone interact. energy: -0.261 local terms energy: -424.541697 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -84.682 flat angles P-C4'-P energy: -67.133 tors. eta vs tors. theta energy: -127.535 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1286.416204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.416204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.657409 (E_RNA) where: Base-Base interactions energy: -894.028 where: short stacking energy: -387.038 Base-Backbone interact. energy: -0.576 local terms energy: -393.052675 where: bonds (distance) C4'-P energy: -75.121 bonds (distance) P-C4' energy: -75.200 flat angles C4'-P-C4' energy: -77.656 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -114.932 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1233.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.489168 (E_RNA) where: Base-Base interactions energy: -842.017 where: short stacking energy: -381.794 Base-Backbone interact. energy: -0.850 local terms energy: -391.621541 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -113.119 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1207.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.536100 (E_RNA) where: Base-Base interactions energy: -836.834 where: short stacking energy: -360.236 Base-Backbone interact. energy: -0.534 local terms energy: -371.167310 where: bonds (distance) C4'-P energy: -62.256 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -100.958 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1175.423001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.423001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.558624 (E_RNA) where: Base-Base interactions energy: -811.021 where: short stacking energy: -336.997 Base-Backbone interact. energy: -1.758 local terms energy: -362.779916 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -97.472 Dist. restrs. and SS energy: 0.136 (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: 477 Temperature: 1.200000 Total energy: -1089.147496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.147496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.760291 (E_RNA) where: Base-Base interactions energy: -754.858 where: short stacking energy: -300.356 Base-Backbone interact. energy: -0.455 local terms energy: -334.446660 where: bonds (distance) C4'-P energy: -71.685 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -72.252 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -81.850 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1017.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.493583 (E_RNA) where: Base-Base interactions energy: -694.834 where: short stacking energy: -293.463 Base-Backbone interact. energy: -2.122 local terms energy: -322.538512 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -80.442 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -986.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.538163 (E_RNA) where: Base-Base interactions energy: -693.162 where: short stacking energy: -298.326 Base-Backbone interact. energy: -0.724 local terms energy: -293.651709 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -67.569 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1002.458930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.458930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.809767 (E_RNA) where: Base-Base interactions energy: -691.526 where: short stacking energy: -277.818 Base-Backbone interact. energy: -0.706 local terms energy: -310.577491 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -76.757 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1395.586436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.586436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.894321 (E_RNA) where: Base-Base interactions energy: -952.346 where: short stacking energy: -441.240 Base-Backbone interact. energy: 1.485 local terms energy: -445.033092 where: bonds (distance) C4'-P energy: -79.567 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -91.130 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -129.738 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1351.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.601736 (E_RNA) where: Base-Base interactions energy: -916.863 where: short stacking energy: -411.129 Base-Backbone interact. energy: -0.914 local terms energy: -433.824223 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -84.863 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -128.790 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1258.856709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.856709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.876942 (E_RNA) where: Base-Base interactions energy: -878.408 where: short stacking energy: -376.776 Base-Backbone interact. energy: 0.848 local terms energy: -382.317140 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -89.692 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -108.038 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: 478 Temperature: 1.050000 Total energy: -1271.620126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.620126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.881376 (E_RNA) where: Base-Base interactions energy: -879.196 where: short stacking energy: -385.149 Base-Backbone interact. energy: 0.104 local terms energy: -392.789650 where: bonds (distance) C4'-P energy: -78.472 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -76.981 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -110.200 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1155.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.387297 (E_RNA) where: Base-Base interactions energy: -797.900 where: short stacking energy: -350.470 Base-Backbone interact. energy: 0.036 local terms energy: -357.522654 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -97.468 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1177.900570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.900570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.167316 (E_RNA) where: Base-Base interactions energy: -790.093 where: short stacking energy: -325.835 Base-Backbone interact. energy: -0.930 local terms energy: -388.143852 where: bonds (distance) C4'-P energy: -86.554 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1079.859530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.859530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.452578 (E_RNA) where: Base-Base interactions energy: -762.219 where: short stacking energy: -326.293 Base-Backbone interact. energy: 1.383 local terms energy: -319.616068 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -85.228 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1010.842295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.842295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.806667 (E_RNA) where: Base-Base interactions energy: -656.325 where: short stacking energy: -284.390 Base-Backbone interact. energy: 0.698 local terms energy: -356.179334 where: bonds (distance) C4'-P energy: -70.612 bonds (distance) P-C4' energy: -76.932 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -82.509 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -964.420897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.420897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.041134 (E_RNA) where: Base-Base interactions energy: -654.544 where: short stacking energy: -272.937 Base-Backbone interact. energy: 0.119 local terms energy: -310.616163 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -61.014 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1027.578816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.578816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.107887 (E_RNA) where: Base-Base interactions energy: -702.043 where: short stacking energy: -298.050 Base-Backbone interact. energy: -1.319 local terms energy: -325.745488 where: bonds (distance) C4'-P energy: -59.591 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1373.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.357802 (E_RNA) where: Base-Base interactions energy: -952.147 where: short stacking energy: -438.097 Base-Backbone interact. energy: -1.302 local terms energy: -419.909683 where: bonds (distance) C4'-P energy: -73.971 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -132.259 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1323.559062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.763664 (E_RNA) where: Base-Base interactions energy: -901.668 where: short stacking energy: -403.515 Base-Backbone interact. energy: -1.710 local terms energy: -420.385694 where: bonds (distance) C4'-P energy: -70.777 bonds (distance) P-C4' energy: -85.027 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -120.220 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1278.026230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.026230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.424762 (E_RNA) where: Base-Base interactions energy: -879.057 where: short stacking energy: -399.764 Base-Backbone interact. energy: 0.098 local terms energy: -399.465753 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -67.411 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -117.669 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1271.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.285486 (E_RNA) where: Base-Base interactions energy: -867.119 where: short stacking energy: -394.567 Base-Backbone interact. energy: -0.734 local terms energy: -405.432408 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -78.805 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -61.216 tors. eta vs tors. theta energy: -112.285 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1210.655804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.655804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.128646 (E_RNA) where: Base-Base interactions energy: -842.657 where: short stacking energy: -371.005 Base-Backbone interact. energy: -0.434 local terms energy: -368.036874 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -70.933 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -99.504 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1162.386150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.386150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.273383 (E_RNA) where: Base-Base interactions energy: -782.995 where: short stacking energy: -334.833 Base-Backbone interact. energy: -0.334 local terms energy: -379.943798 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -81.454 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -102.288 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: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1140.995963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.995963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.786246 (E_RNA) where: Base-Base interactions energy: -811.559 where: short stacking energy: -336.260 Base-Backbone interact. energy: -3.521 local terms energy: -326.706097 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -96.575 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1051.225492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.225492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.602859 (E_RNA) where: Base-Base interactions energy: -737.681 where: short stacking energy: -304.421 Base-Backbone interact. energy: 0.116 local terms energy: -314.038217 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -77.226 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1002.773270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.773270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.527063 (E_RNA) where: Base-Base interactions energy: -682.709 where: short stacking energy: -277.508 Base-Backbone interact. energy: -0.576 local terms energy: -320.241961 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -79.660 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -75.662 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -953.152666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.152666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.335142 (E_RNA) where: Base-Base interactions energy: -661.995 where: short stacking energy: -283.500 Base-Backbone interact. energy: 0.320 local terms energy: -292.659862 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -62.872 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1336.721685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.721685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.202003 (E_RNA) where: Base-Base interactions energy: -918.333 where: short stacking energy: -416.229 Base-Backbone interact. energy: -0.420 local terms energy: -418.448359 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -78.516 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -64.818 tors. eta vs tors. theta energy: -118.895 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1318.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.978463 (E_RNA) where: Base-Base interactions energy: -912.003 where: short stacking energy: -405.316 Base-Backbone interact. energy: -0.703 local terms energy: -406.272548 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -73.884 flat angles C4'-P-C4' energy: -80.950 flat angles P-C4'-P energy: -64.106 tors. eta vs tors. theta energy: -127.138 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1292.440971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.440971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.516852 (E_RNA) where: Base-Base interactions energy: -884.496 where: short stacking energy: -402.159 Base-Backbone interact. energy: 1.810 local terms energy: -410.831538 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -124.615 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1227.939439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.620073 (E_RNA) where: Base-Base interactions energy: -847.495 where: short stacking energy: -363.708 Base-Backbone interact. energy: -0.217 local terms energy: -380.908363 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -106.188 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1183.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.028054 (E_RNA) where: Base-Base interactions energy: -805.625 where: short stacking energy: -355.516 Base-Backbone interact. energy: -0.814 local terms energy: -377.588694 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -101.045 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1144.272608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.272608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.187765 (E_RNA) where: Base-Base interactions energy: -792.017 where: short stacking energy: -339.560 Base-Backbone interact. energy: -2.265 local terms energy: -350.905903 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -91.238 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1137.912616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.120731 (E_RNA) where: Base-Base interactions energy: -805.564 where: short stacking energy: -332.779 Base-Backbone interact. energy: -0.757 local terms energy: -332.800678 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -90.312 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1072.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.654349 (E_RNA) where: Base-Base interactions energy: -734.884 where: short stacking energy: -294.551 Base-Backbone interact. energy: -0.605 local terms energy: -338.166030 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -80.433 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -998.472808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.472808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.432862 (E_RNA) where: Base-Base interactions energy: -676.570 where: short stacking energy: -289.197 Base-Backbone interact. energy: -0.165 local terms energy: -322.697746 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -73.928 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -955.039118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.039118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.893306 (E_RNA) where: Base-Base interactions energy: -662.085 where: short stacking energy: -289.928 Base-Backbone interact. energy: 4.418 local terms energy: -298.226052 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -71.827 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1365.526274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.645267 (E_RNA) where: Base-Base interactions energy: -950.713 where: short stacking energy: -430.740 Base-Backbone interact. energy: -0.516 local terms energy: -414.416120 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -82.725 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -125.259 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1323.116866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.116866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.296291 (E_RNA) where: Base-Base interactions energy: -909.548 where: short stacking energy: -403.183 Base-Backbone interact. energy: -1.478 local terms energy: -412.270170 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -92.500 flat angles P-C4'-P energy: -66.127 tors. eta vs tors. theta energy: -122.893 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1285.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.634858 (E_RNA) where: Base-Base interactions energy: -876.766 where: short stacking energy: -391.267 Base-Backbone interact. energy: 1.618 local terms energy: -410.487103 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -79.569 flat angles C4'-P-C4' energy: -80.013 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -118.403 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: 481 Temperature: 1.050000 Total energy: -1256.082889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.082889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.851742 (E_RNA) where: Base-Base interactions energy: -850.768 where: short stacking energy: -399.289 Base-Backbone interact. energy: -0.182 local terms energy: -405.901103 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -90.838 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -117.831 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: 481 Temperature: 1.100000 Total energy: -1193.437115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.437115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.506306 (E_RNA) where: Base-Base interactions energy: -815.906 where: short stacking energy: -351.258 Base-Backbone interact. energy: -0.952 local terms energy: -377.647884 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -80.495 flat angles C4'-P-C4' energy: -79.568 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -97.397 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1121.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.251283 (E_RNA) where: Base-Base interactions energy: -753.507 where: short stacking energy: -302.108 Base-Backbone interact. energy: -1.438 local terms energy: -366.306916 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -75.775 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 0.160 (S_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: 481 Temperature: 1.200000 Total energy: -1141.904964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.904964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.023173 (E_RNA) where: Base-Base interactions energy: -801.610 where: short stacking energy: -330.499 Base-Backbone interact. energy: 0.421 local terms energy: -341.833624 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -88.988 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1095.041615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.041615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.497041 (E_RNA) where: Base-Base interactions energy: -757.012 where: short stacking energy: -308.296 Base-Backbone interact. energy: -2.437 local terms energy: -336.048139 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -86.886 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: 481 Temperature: 1.300000 Total energy: -995.425334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.425334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.639528 (E_RNA) where: Base-Base interactions energy: -697.912 where: short stacking energy: -290.805 Base-Backbone interact. energy: -0.371 local terms energy: -298.356471 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -73.032 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -76.986 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -956.589988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.589988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.075740 (E_RNA) where: Base-Base interactions energy: -654.354 where: short stacking energy: -277.415 Base-Backbone interact. energy: -1.076 local terms energy: -301.645142 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -70.400 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1372.838489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.838489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.043275 (E_RNA) where: Base-Base interactions energy: -937.151 where: short stacking energy: -428.592 Base-Backbone interact. energy: -0.748 local terms energy: -435.144093 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -78.516 flat angles C4'-P-C4' energy: -93.016 flat angles P-C4'-P energy: -67.343 tors. eta vs tors. theta energy: -122.156 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1333.116140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.116140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.484065 (E_RNA) where: Base-Base interactions energy: -923.461 where: short stacking energy: -425.043 Base-Backbone interact. energy: 0.053 local terms energy: -410.076483 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -91.880 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -124.419 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1285.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.064605 (E_RNA) where: Base-Base interactions energy: -899.185 where: short stacking energy: -408.900 Base-Backbone interact. energy: -2.643 local terms energy: -384.236309 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -77.802 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -58.755 tors. eta vs tors. theta energy: -107.487 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1236.149032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.149032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.108686 (E_RNA) where: Base-Base interactions energy: -859.610 where: short stacking energy: -375.676 Base-Backbone interact. energy: 0.066 local terms energy: -377.564541 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -109.675 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1196.161091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.161091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.489982 (E_RNA) where: Base-Base interactions energy: -819.794 where: short stacking energy: -346.227 Base-Backbone interact. energy: -2.203 local terms energy: -374.492617 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -84.378 flat angles P-C4'-P energy: -51.010 tors. eta vs tors. theta energy: -96.445 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1185.699728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.699728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.396829 (E_RNA) where: Base-Base interactions energy: -816.653 where: short stacking energy: -346.877 Base-Backbone interact. energy: 2.970 local terms energy: -372.713544 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -71.049 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -95.484 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1103.839965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.839965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.788619 (E_RNA) where: Base-Base interactions energy: -729.680 where: short stacking energy: -302.961 Base-Backbone interact. energy: -0.626 local terms energy: -374.483058 where: bonds (distance) C4'-P energy: -76.141 bonds (distance) P-C4' energy: -71.523 flat angles C4'-P-C4' energy: -77.234 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -95.481 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1098.156107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.156107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.747834 (E_RNA) where: Base-Base interactions energy: -785.190 where: short stacking energy: -328.467 Base-Backbone interact. energy: 0.164 local terms energy: -313.722241 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -87.970 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -996.765618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.765618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.577408 (E_RNA) where: Base-Base interactions energy: -703.601 where: short stacking energy: -297.187 Base-Backbone interact. energy: -0.005 local terms energy: -294.971617 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -964.544693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.872204 (E_RNA) where: Base-Base interactions energy: -666.582 where: short stacking energy: -268.960 Base-Backbone interact. energy: 1.161 local terms energy: -299.450538 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -61.049 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1350.786849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.786849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.759855 (E_RNA) where: Base-Base interactions energy: -924.517 where: short stacking energy: -427.683 Base-Backbone interact. energy: -1.138 local terms energy: -426.105099 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -123.190 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1307.069897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.069897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.661454 (E_RNA) where: Base-Base interactions energy: -909.888 where: short stacking energy: -408.610 Base-Backbone interact. energy: 0.077 local terms energy: -397.850573 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -75.121 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -116.522 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: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1265.949680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.949680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.716969 (E_RNA) where: Base-Base interactions energy: -892.152 where: short stacking energy: -390.790 Base-Backbone interact. energy: -1.334 local terms energy: -373.230308 where: bonds (distance) C4'-P energy: -64.964 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -106.754 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1239.331315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.434460 (E_RNA) where: Base-Base interactions energy: -877.628 where: short stacking energy: -383.034 Base-Backbone interact. energy: 0.716 local terms energy: -363.522085 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -104.731 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1193.105689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.105689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.942626 (E_RNA) where: Base-Base interactions energy: -813.730 where: short stacking energy: -364.087 Base-Backbone interact. energy: -0.038 local terms energy: -380.174748 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -84.256 flat angles P-C4'-P energy: -63.799 tors. eta vs tors. theta energy: -105.219 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1135.583040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.583040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.081854 (E_RNA) where: Base-Base interactions energy: -793.692 where: short stacking energy: -334.181 Base-Backbone interact. energy: -1.799 local terms energy: -340.590989 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -89.949 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1108.330194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.330194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.436863 (E_RNA) where: Base-Base interactions energy: -756.253 where: short stacking energy: -334.375 Base-Backbone interact. energy: -0.700 local terms energy: -352.483951 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -96.672 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1099.884561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.884561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.413870 (E_RNA) where: Base-Base interactions energy: -774.532 where: short stacking energy: -341.604 Base-Backbone interact. energy: -0.616 local terms energy: -325.265801 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -91.192 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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1007.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.857710 (E_RNA) where: Base-Base interactions energy: -689.783 where: short stacking energy: -282.764 Base-Backbone interact. energy: -0.305 local terms energy: -317.769972 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -72.224 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -934.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.257226 (E_RNA) where: Base-Base interactions energy: -637.616 where: short stacking energy: -262.899 Base-Backbone interact. energy: -2.543 local terms energy: -295.098362 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -71.020 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1361.508020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.508020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.775823 (E_RNA) where: Base-Base interactions energy: -932.186 where: short stacking energy: -421.343 Base-Backbone interact. energy: 0.368 local terms energy: -429.957695 where: bonds (distance) C4'-P energy: -84.140 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -128.426 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1315.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.357508 (E_RNA) where: Base-Base interactions energy: -904.420 where: short stacking energy: -388.062 Base-Backbone interact. energy: 3.609 local terms energy: -416.546893 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -80.485 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1270.950931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.950931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.280862 (E_RNA) where: Base-Base interactions energy: -865.334 where: short stacking energy: -379.332 Base-Backbone interact. energy: -0.124 local terms energy: -405.823167 where: bonds (distance) C4'-P energy: -72.895 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -86.098 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -112.743 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: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1262.403945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.403945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.086378 (E_RNA) where: Base-Base interactions energy: -862.021 where: short stacking energy: -372.535 Base-Backbone interact. energy: -0.598 local terms energy: -400.466556 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -81.211 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -112.978 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1205.956653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.956653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.648151 (E_RNA) where: Base-Base interactions energy: -817.479 where: short stacking energy: -359.889 Base-Backbone interact. energy: -0.163 local terms energy: -389.005887 where: bonds (distance) C4'-P energy: -73.266 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -111.184 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1126.039327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.039327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.809662 (E_RNA) where: Base-Base interactions energy: -789.214 where: short stacking energy: -334.298 Base-Backbone interact. energy: -0.670 local terms energy: -336.925429 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -86.553 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1129.115742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.115742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.712837 (E_RNA) where: Base-Base interactions energy: -768.443 where: short stacking energy: -322.596 Base-Backbone interact. energy: -0.220 local terms energy: -361.049102 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -91.359 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1015.876157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.876157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.375113 (E_RNA) where: Base-Base interactions energy: -680.830 where: short stacking energy: -291.154 Base-Backbone interact. energy: -1.813 local terms energy: -333.732173 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -74.404 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -995.687178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.687178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.714108 (E_RNA) where: Base-Base interactions energy: -687.485 where: short stacking energy: -297.797 Base-Backbone interact. energy: 4.275 local terms energy: -313.503312 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -74.754 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -957.417438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.417438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.348886 (E_RNA) where: Base-Base interactions energy: -664.607 where: short stacking energy: -262.916 Base-Backbone interact. energy: -1.018 local terms energy: -292.724072 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -53.373 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: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1373.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.430433 (E_RNA) where: Base-Base interactions energy: -937.097 where: short stacking energy: -420.443 Base-Backbone interact. energy: -2.144 local terms energy: -434.189585 where: bonds (distance) C4'-P energy: -80.935 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -93.266 flat angles P-C4'-P energy: -72.123 tors. eta vs tors. theta energy: -121.142 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1325.596682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.596682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.056835 (E_RNA) where: Base-Base interactions energy: -918.830 where: short stacking energy: -410.579 Base-Backbone interact. energy: -1.069 local terms energy: -406.157235 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -86.205 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -121.288 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: 485 Temperature: 1.000000 Total energy: -1285.363955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.363955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.563574 (E_RNA) where: Base-Base interactions energy: -882.679 where: short stacking energy: -390.936 Base-Backbone interact. energy: -0.755 local terms energy: -402.130079 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -80.246 flat angles P-C4'-P energy: -60.644 tors. eta vs tors. theta energy: -114.445 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1253.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.591576 (E_RNA) where: Base-Base interactions energy: -868.754 where: short stacking energy: -381.130 Base-Backbone interact. energy: -0.086 local terms energy: -384.750890 where: bonds (distance) C4'-P energy: -66.299 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -118.632 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1232.841227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.148984 (E_RNA) where: Base-Base interactions energy: -845.430 where: short stacking energy: -366.297 Base-Backbone interact. energy: -0.353 local terms energy: -387.365775 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -112.976 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1149.491535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.491535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.905141 (E_RNA) where: Base-Base interactions energy: -808.574 where: short stacking energy: -338.407 Base-Backbone interact. energy: 0.523 local terms energy: -341.854385 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -92.076 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1125.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.767890 (E_RNA) where: Base-Base interactions energy: -778.868 where: short stacking energy: -327.481 Base-Backbone interact. energy: -2.768 local terms energy: -344.131802 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -78.878 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -84.105 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1017.023059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.421751 (E_RNA) where: Base-Base interactions energy: -709.638 where: short stacking energy: -299.239 Base-Backbone interact. energy: 2.481 local terms energy: -311.264640 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1010.716215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.716215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.369285 (E_RNA) where: Base-Base interactions energy: -704.774 where: short stacking energy: -299.317 Base-Backbone interact. energy: -0.607 local terms energy: -305.988342 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -76.852 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -973.900575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.900575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.767816 (E_RNA) where: Base-Base interactions energy: -654.482 where: short stacking energy: -274.293 Base-Backbone interact. energy: -0.969 local terms energy: -319.317367 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -76.385 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1385.767316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.767316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.869978 (E_RNA) where: Base-Base interactions energy: -954.690 where: short stacking energy: -423.947 Base-Backbone interact. energy: -1.084 local terms energy: -430.095760 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -76.790 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -124.352 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1321.652519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.652519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.170816 (E_RNA) where: Base-Base interactions energy: -896.693 where: short stacking energy: -404.412 Base-Backbone interact. energy: -0.449 local terms energy: -425.028706 where: bonds (distance) C4'-P energy: -71.153 bonds (distance) P-C4' energy: -79.848 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -122.698 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1290.573185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.573185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.195258 (E_RNA) where: Base-Base interactions energy: -901.615 where: short stacking energy: -410.055 Base-Backbone interact. energy: -0.954 local terms energy: -389.626430 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -120.272 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1218.212538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.212538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.863648 (E_RNA) where: Base-Base interactions energy: -856.327 where: short stacking energy: -360.509 Base-Backbone interact. energy: -0.762 local terms energy: -362.774519 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -103.040 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1182.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.288954 (E_RNA) where: Base-Base interactions energy: -817.264 where: short stacking energy: -361.113 Base-Backbone interact. energy: -0.178 local terms energy: -365.847588 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -94.685 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1186.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.470303 (E_RNA) where: Base-Base interactions energy: -832.105 where: short stacking energy: -355.859 Base-Backbone interact. energy: 0.676 local terms energy: -356.040810 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -104.184 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1108.165224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.165224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.587963 (E_RNA) where: Base-Base interactions energy: -777.129 where: short stacking energy: -324.537 Base-Backbone interact. energy: -1.646 local terms energy: -329.813066 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -79.970 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1049.214949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.214949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.154028 (E_RNA) where: Base-Base interactions energy: -704.613 where: short stacking energy: -300.366 Base-Backbone interact. energy: -0.213 local terms energy: -345.327813 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -76.798 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -86.235 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -997.131496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.131496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.242682 (E_RNA) where: Base-Base interactions energy: -708.060 where: short stacking energy: -293.238 Base-Backbone interact. energy: 0.432 local terms energy: -289.614686 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -991.459490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.459490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.426038 (E_RNA) where: Base-Base interactions energy: -682.364 where: short stacking energy: -286.487 Base-Backbone interact. energy: 5.831 local terms energy: -315.892469 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -72.874 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -80.780 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1383.457926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.457926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.923894 (E_RNA) where: Base-Base interactions energy: -934.046 where: short stacking energy: -427.793 Base-Backbone interact. energy: -1.362 local terms energy: -448.515776 where: bonds (distance) C4'-P energy: -87.451 bonds (distance) P-C4' energy: -82.941 flat angles C4'-P-C4' energy: -90.282 flat angles P-C4'-P energy: -59.992 tors. eta vs tors. theta energy: -127.849 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1321.510643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.510643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.129285 (E_RNA) where: Base-Base interactions energy: -911.091 where: short stacking energy: -398.667 Base-Backbone interact. energy: 0.378 local terms energy: -411.416930 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -113.998 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1280.726227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.726227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.396231 (E_RNA) where: Base-Base interactions energy: -873.056 where: short stacking energy: -387.605 Base-Backbone interact. energy: -2.995 local terms energy: -405.345159 where: bonds (distance) C4'-P energy: -77.827 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -109.696 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1261.051775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.051775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.609755 (E_RNA) where: Base-Base interactions energy: -887.905 where: short stacking energy: -382.869 Base-Backbone interact. energy: -0.511 local terms energy: -373.193384 where: bonds (distance) C4'-P energy: -69.825 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -111.018 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1197.610725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.610725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.798425 (E_RNA) where: Base-Base interactions energy: -839.600 where: short stacking energy: -349.800 Base-Backbone interact. energy: -0.674 local terms energy: -357.523876 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1165.853890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.853890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.387622 (E_RNA) where: Base-Base interactions energy: -817.461 where: short stacking energy: -342.961 Base-Backbone interact. energy: -0.573 local terms energy: -348.353425 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -93.757 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1112.279997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.279997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.758676 (E_RNA) where: Base-Base interactions energy: -782.485 where: short stacking energy: -308.545 Base-Backbone interact. energy: -0.743 local terms energy: -329.530415 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -81.641 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1007.614608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.614608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.393726 (E_RNA) where: Base-Base interactions energy: -712.050 where: short stacking energy: -318.336 Base-Backbone interact. energy: -1.885 local terms energy: -294.459171 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -83.174 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -957.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.843176 (E_RNA) where: Base-Base interactions energy: -684.333 where: short stacking energy: -271.422 Base-Backbone interact. energy: -0.861 local terms energy: -273.649596 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -58.253 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -953.047542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.047542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.281698 (E_RNA) where: Base-Base interactions energy: -654.352 where: short stacking energy: -274.994 Base-Backbone interact. energy: 0.308 local terms energy: -300.237690 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1378.794387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.794387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.913152 (E_RNA) where: Base-Base interactions energy: -946.431 where: short stacking energy: -431.910 Base-Backbone interact. energy: -0.752 local terms energy: -431.730145 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -64.154 tors. eta vs tors. theta energy: -139.661 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1316.324313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.324313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.572953 (E_RNA) where: Base-Base interactions energy: -889.687 where: short stacking energy: -417.819 Base-Backbone interact. energy: 2.418 local terms energy: -429.303855 where: bonds (distance) C4'-P energy: -73.229 bonds (distance) P-C4' energy: -77.860 flat angles C4'-P-C4' energy: -91.905 flat angles P-C4'-P energy: -64.145 tors. eta vs tors. theta energy: -122.166 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1281.288233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.288233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.563125 (E_RNA) where: Base-Base interactions energy: -882.444 where: short stacking energy: -382.062 Base-Backbone interact. energy: 1.423 local terms energy: -400.542225 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -109.422 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: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1235.554360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.554360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.591853 (E_RNA) where: Base-Base interactions energy: -857.498 where: short stacking energy: -359.525 Base-Backbone interact. energy: -0.962 local terms energy: -378.131972 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -109.283 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1190.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.684613 (E_RNA) where: Base-Base interactions energy: -822.586 where: short stacking energy: -344.529 Base-Backbone interact. energy: -0.889 local terms energy: -367.209352 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -102.295 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1156.284917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.284917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.061912 (E_RNA) where: Base-Base interactions energy: -809.288 where: short stacking energy: -342.571 Base-Backbone interact. energy: -1.851 local terms energy: -345.922340 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -72.828 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -88.763 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: 488 Temperature: 1.200000 Total energy: -1069.676761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.676761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.435163 (E_RNA) where: Base-Base interactions energy: -757.433 where: short stacking energy: -303.383 Base-Backbone interact. energy: 1.523 local terms energy: -314.524734 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -67.447 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1042.152301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.152301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.147985 (E_RNA) where: Base-Base interactions energy: -715.147 where: short stacking energy: -310.019 Base-Backbone interact. energy: -1.283 local terms energy: -326.718680 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -76.072 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -990.235834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.235834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.530985 (E_RNA) where: Base-Base interactions energy: -688.823 where: short stacking energy: -283.449 Base-Backbone interact. energy: 0.364 local terms energy: -303.071474 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -71.546 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -67.541 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -959.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.882686 (E_RNA) where: Base-Base interactions energy: -652.328 where: short stacking energy: -261.552 Base-Backbone interact. energy: -1.405 local terms energy: -307.149770 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -71.446 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -64.744 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1387.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.281418 (E_RNA) where: Base-Base interactions energy: -964.972 where: short stacking energy: -432.531 Base-Backbone interact. energy: -1.716 local terms energy: -420.594099 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -89.360 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -127.143 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1315.854371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.854371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.084631 (E_RNA) where: Base-Base interactions energy: -892.758 where: short stacking energy: -394.300 Base-Backbone interact. energy: -0.877 local terms energy: -422.448950 where: bonds (distance) C4'-P energy: -76.911 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -64.338 tors. eta vs tors. theta energy: -119.775 Dist. restrs. and SS energy: 0.230 (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: 489 Temperature: 1.000000 Total energy: -1281.707986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.707986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.599759 (E_RNA) where: Base-Base interactions energy: -889.413 where: short stacking energy: -405.808 Base-Backbone interact. energy: -1.770 local terms energy: -391.417356 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -86.978 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -110.288 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1251.089359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.089359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.290311 (E_RNA) where: Base-Base interactions energy: -886.055 where: short stacking energy: -377.808 Base-Backbone interact. energy: 3.843 local terms energy: -369.078267 where: bonds (distance) C4'-P energy: -72.874 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -97.786 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1193.011015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.011015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.214518 (E_RNA) where: Base-Base interactions energy: -840.935 where: short stacking energy: -362.934 Base-Backbone interact. energy: 0.826 local terms energy: -354.105636 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -110.538 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1166.695648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.695648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.434078 (E_RNA) where: Base-Base interactions energy: -802.871 where: short stacking energy: -362.033 Base-Backbone interact. energy: 1.800 local terms energy: -366.362886 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -69.423 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -100.483 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1099.637244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.637244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.838589 (E_RNA) where: Base-Base interactions energy: -767.257 where: short stacking energy: -315.171 Base-Backbone interact. energy: -0.098 local terms energy: -333.483256 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -81.767 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1024.300825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.300825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.094092 (E_RNA) where: Base-Base interactions energy: -710.929 where: short stacking energy: -313.012 Base-Backbone interact. energy: -0.060 local terms energy: -314.105113 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -989.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.746989 (E_RNA) where: Base-Base interactions energy: -680.826 where: short stacking energy: -295.073 Base-Backbone interact. energy: 0.323 local terms energy: -310.243966 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -57.268 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -949.681125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.681125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.065832 (E_RNA) where: Base-Base interactions energy: -657.365 where: short stacking energy: -265.723 Base-Backbone interact. energy: 1.050 local terms energy: -294.751121 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -63.826 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1388.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.373918 (E_RNA) where: Base-Base interactions energy: -954.113 where: short stacking energy: -409.647 Base-Backbone interact. energy: -1.026 local terms energy: -434.234739 where: bonds (distance) C4'-P energy: -86.109 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -123.139 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: 490 Temperature: 0.950000 Total energy: -1336.370177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.370177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.659171 (E_RNA) where: Base-Base interactions energy: -908.248 where: short stacking energy: -413.354 Base-Backbone interact. energy: 1.657 local terms energy: -431.067720 where: bonds (distance) C4'-P energy: -74.489 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -96.765 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -128.897 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1302.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.101492 (E_RNA) where: Base-Base interactions energy: -915.561 where: short stacking energy: -415.268 Base-Backbone interact. energy: -0.384 local terms energy: -387.157010 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -80.988 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -116.132 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: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1247.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.310472 (E_RNA) where: Base-Base interactions energy: -864.155 where: short stacking energy: -393.461 Base-Backbone interact. energy: -0.545 local terms energy: -383.610671 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -74.011 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -121.865 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1192.555946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.135542 (E_RNA) where: Base-Base interactions energy: -819.249 where: short stacking energy: -345.817 Base-Backbone interact. energy: 0.123 local terms energy: -374.009886 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -82.172 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -99.867 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1150.475808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.652292 (E_RNA) where: Base-Base interactions energy: -803.244 where: short stacking energy: -341.894 Base-Backbone interact. energy: -0.983 local terms energy: -347.425910 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -93.764 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1075.601748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.601748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.351001 (E_RNA) where: Base-Base interactions energy: -745.628 where: short stacking energy: -312.467 Base-Backbone interact. energy: 5.859 local terms energy: -336.582164 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -49.847 tors. eta vs tors. theta energy: -85.541 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1047.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.026301 (E_RNA) where: Base-Base interactions energy: -731.552 where: short stacking energy: -296.869 Base-Backbone interact. energy: 3.918 local terms energy: -320.392266 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -76.598 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -74.986 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -991.928815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.928815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.016362 (E_RNA) where: Base-Base interactions energy: -702.743 where: short stacking energy: -289.716 Base-Backbone interact. energy: -1.244 local terms energy: -289.029120 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -69.660 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -990.682489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.199727 (E_RNA) where: Base-Base interactions energy: -673.686 where: short stacking energy: -276.751 Base-Backbone interact. energy: -1.845 local terms energy: -315.668237 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -70.622 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1391.600772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.600772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.747061 (E_RNA) where: Base-Base interactions energy: -949.476 where: short stacking energy: -431.959 Base-Backbone interact. energy: -1.149 local terms energy: -442.122057 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -85.159 flat angles C4'-P-C4' energy: -92.818 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -126.196 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1332.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.571706 (E_RNA) where: Base-Base interactions energy: -904.561 where: short stacking energy: -411.925 Base-Backbone interact. energy: -0.207 local terms energy: -428.803646 where: bonds (distance) C4'-P energy: -70.108 bonds (distance) P-C4' energy: -86.794 flat angles C4'-P-C4' energy: -89.814 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -128.371 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1248.161284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.161284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.451135 (E_RNA) where: Base-Base interactions energy: -863.891 where: short stacking energy: -385.323 Base-Backbone interact. energy: -1.612 local terms energy: -382.948231 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -86.312 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -107.177 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1239.681055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.681055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.385758 (E_RNA) where: Base-Base interactions energy: -853.753 where: short stacking energy: -391.519 Base-Backbone interact. energy: -0.455 local terms energy: -386.177725 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -110.132 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1187.994639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.994639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.711975 (E_RNA) where: Base-Base interactions energy: -793.659 where: short stacking energy: -344.911 Base-Backbone interact. energy: -1.392 local terms energy: -393.661214 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -104.735 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1128.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.794619 (E_RNA) where: Base-Base interactions energy: -780.853 where: short stacking energy: -323.154 Base-Backbone interact. energy: -2.129 local terms energy: -347.812343 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1105.987751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.987751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.658049 (E_RNA) where: Base-Base interactions energy: -765.657 where: short stacking energy: -312.005 Base-Backbone interact. energy: -0.915 local terms energy: -340.085630 where: bonds (distance) C4'-P energy: -63.765 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -88.361 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1080.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.016750 (E_RNA) where: Base-Base interactions energy: -753.656 where: short stacking energy: -319.736 Base-Backbone interact. energy: -1.948 local terms energy: -325.412765 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -77.273 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1018.149134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.149134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.023176 (E_RNA) where: Base-Base interactions energy: -700.130 where: short stacking energy: -293.624 Base-Backbone interact. energy: 1.316 local terms energy: -320.208919 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -80.057 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -979.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.628120 (E_RNA) where: Base-Base interactions energy: -677.938 where: short stacking energy: -287.634 Base-Backbone interact. energy: -0.176 local terms energy: -302.514618 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -78.542 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1395.341201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.341201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.230817 (E_RNA) where: Base-Base interactions energy: -961.712 where: short stacking energy: -420.340 Base-Backbone interact. energy: -0.309 local terms energy: -434.209491 where: bonds (distance) C4'-P energy: -85.720 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -86.642 flat angles P-C4'-P energy: -61.480 tors. eta vs tors. theta energy: -130.371 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1335.260261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.260261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.576765 (E_RNA) where: Base-Base interactions energy: -900.972 where: short stacking energy: -420.807 Base-Backbone interact. energy: -0.676 local terms energy: -433.927883 where: bonds (distance) C4'-P energy: -79.164 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -89.389 flat angles P-C4'-P energy: -66.014 tors. eta vs tors. theta energy: -123.905 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: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1263.535103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.535103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.207254 (E_RNA) where: Base-Base interactions energy: -861.435 where: short stacking energy: -376.010 Base-Backbone interact. energy: -0.520 local terms energy: -402.252158 where: bonds (distance) C4'-P energy: -81.000 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -107.274 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1249.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.507042 (E_RNA) where: Base-Base interactions energy: -866.107 where: short stacking energy: -381.552 Base-Backbone interact. energy: -1.300 local terms energy: -382.099895 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -115.691 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1204.788124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.788124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.532106 (E_RNA) where: Base-Base interactions energy: -822.196 where: short stacking energy: -353.404 Base-Backbone interact. energy: -1.028 local terms energy: -382.308337 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -57.380 tors. eta vs tors. theta energy: -106.487 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: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1144.756787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.756787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.316841 (E_RNA) where: Base-Base interactions energy: -773.523 where: short stacking energy: -331.392 Base-Backbone interact. energy: -1.364 local terms energy: -370.429969 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -90.027 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1120.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.491953 (E_RNA) where: Base-Base interactions energy: -774.756 where: short stacking energy: -331.689 Base-Backbone interact. energy: -0.648 local terms energy: -345.088206 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -89.610 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1025.658533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.658533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.349868 (E_RNA) where: Base-Base interactions energy: -699.234 where: short stacking energy: -295.124 Base-Backbone interact. energy: -1.678 local terms energy: -325.438400 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -82.250 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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -997.640894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.640894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.607121 (E_RNA) where: Base-Base interactions energy: -708.716 where: short stacking energy: -312.741 Base-Backbone interact. energy: -0.247 local terms energy: -290.644091 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -943.086316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.086316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.795629 (E_RNA) where: Base-Base interactions energy: -643.544 where: short stacking energy: -270.361 Base-Backbone interact. energy: -2.870 local terms energy: -298.381995 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -61.091 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1394.733836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.733836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.244258 (E_RNA) where: Base-Base interactions energy: -965.651 where: short stacking energy: -439.899 Base-Backbone interact. energy: -2.155 local terms energy: -427.438412 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -78.280 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -129.234 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1347.894264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.894264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.139431 (E_RNA) where: Base-Base interactions energy: -929.844 where: short stacking energy: -417.049 Base-Backbone interact. energy: 0.822 local terms energy: -419.118274 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -92.647 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -120.409 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1272.939743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.939743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.338974 (E_RNA) where: Base-Base interactions energy: -868.095 where: short stacking energy: -395.931 Base-Backbone interact. energy: -0.745 local terms energy: -404.498733 where: bonds (distance) C4'-P energy: -79.059 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -120.822 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1243.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.593222 (E_RNA) where: Base-Base interactions energy: -872.420 where: short stacking energy: -375.592 Base-Backbone interact. energy: -0.404 local terms energy: -372.769388 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -105.486 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1181.520183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.161827 (E_RNA) where: Base-Base interactions energy: -813.044 where: short stacking energy: -347.691 Base-Backbone interact. energy: 0.480 local terms energy: -369.597516 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -107.084 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1172.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.787829 (E_RNA) where: Base-Base interactions energy: -802.886 where: short stacking energy: -325.649 Base-Backbone interact. energy: -0.925 local terms energy: -368.976785 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -79.691 flat angles C4'-P-C4' energy: -77.999 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -91.795 Dist. restrs. and SS energy: 0.223 (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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1091.384660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.384660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.683365 (E_RNA) where: Base-Base interactions energy: -774.288 where: short stacking energy: -309.191 Base-Backbone interact. energy: 0.673 local terms energy: -318.068411 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -69.265 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1040.753455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.753455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.875027 (E_RNA) where: Base-Base interactions energy: -690.371 where: short stacking energy: -294.638 Base-Backbone interact. energy: -0.852 local terms energy: -350.652900 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -83.307 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -87.833 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -958.230028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.230028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.643129 (E_RNA) where: Base-Base interactions energy: -662.079 where: short stacking energy: -284.784 Base-Backbone interact. energy: 3.285 local terms energy: -299.848505 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -61.850 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -984.688221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.688221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.513873 (E_RNA) where: Base-Base interactions energy: -684.441 where: short stacking energy: -297.438 Base-Backbone interact. energy: -0.196 local terms energy: -300.876236 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -79.043 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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1370.024876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.024876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.848252 (E_RNA) where: Base-Base interactions energy: -947.999 where: short stacking energy: -432.418 Base-Backbone interact. energy: -2.123 local terms energy: -420.725697 where: bonds (distance) C4'-P energy: -74.738 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -84.840 flat angles P-C4'-P energy: -62.132 tors. eta vs tors. theta energy: -125.622 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: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1369.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.506263 (E_RNA) where: Base-Base interactions energy: -949.154 where: short stacking energy: -437.244 Base-Backbone interact. energy: -1.670 local terms energy: -420.682597 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -92.811 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -133.912 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1268.630759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.630759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.830653 (E_RNA) where: Base-Base interactions energy: -864.384 where: short stacking energy: -367.824 Base-Backbone interact. energy: 1.165 local terms energy: -406.611802 where: bonds (distance) C4'-P energy: -78.638 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -71.130 tors. eta vs tors. theta energy: -109.705 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1231.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.656747 (E_RNA) where: Base-Base interactions energy: -842.446 where: short stacking energy: -366.214 Base-Backbone interact. energy: -0.478 local terms energy: -388.732264 where: bonds (distance) C4'-P energy: -70.627 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -104.321 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1195.169921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.169921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.457975 (E_RNA) where: Base-Base interactions energy: -818.802 where: short stacking energy: -344.787 Base-Backbone interact. energy: -0.607 local terms energy: -376.048927 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -98.329 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1184.917156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.917156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.750989 (E_RNA) where: Base-Base interactions energy: -819.816 where: short stacking energy: -344.011 Base-Backbone interact. energy: 0.025 local terms energy: -365.960108 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -92.870 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: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1091.815337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.682532 (E_RNA) where: Base-Base interactions energy: -761.672 where: short stacking energy: -308.878 Base-Backbone interact. energy: -0.958 local terms energy: -330.052320 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -91.066 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: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1030.894181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.894181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.664806 (E_RNA) where: Base-Base interactions energy: -735.039 where: short stacking energy: -296.458 Base-Backbone interact. energy: -0.854 local terms energy: -295.771606 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -65.852 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -991.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.986396 (E_RNA) where: Base-Base interactions energy: -660.166 where: short stacking energy: -277.419 Base-Backbone interact. energy: -0.814 local terms energy: -331.006356 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -83.897 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -942.820773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.820773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.441611 (E_RNA) where: Base-Base interactions energy: -658.804 where: short stacking energy: -261.749 Base-Backbone interact. energy: -0.290 local terms energy: -284.347091 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -55.809 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1360.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.650112 (E_RNA) where: Base-Base interactions energy: -928.257 where: short stacking energy: -410.554 Base-Backbone interact. energy: 0.197 local terms energy: -432.589423 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -93.998 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -124.868 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1375.835691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.835691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.849709 (E_RNA) where: Base-Base interactions energy: -966.515 where: short stacking energy: -424.766 Base-Backbone interact. energy: -1.754 local terms energy: -408.581465 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -85.351 flat angles C4'-P-C4' energy: -82.680 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -125.638 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1287.213326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.213326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.898068 (E_RNA) where: Base-Base interactions energy: -881.269 where: short stacking energy: -383.969 Base-Backbone interact. energy: -1.825 local terms energy: -404.804029 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -81.885 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -114.594 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1253.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.261337 (E_RNA) where: Base-Base interactions energy: -858.476 where: short stacking energy: -366.621 Base-Backbone interact. energy: -1.002 local terms energy: -394.783037 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -107.846 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1207.688250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.688250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.258804 (E_RNA) where: Base-Base interactions energy: -839.854 where: short stacking energy: -368.429 Base-Backbone interact. energy: -0.187 local terms energy: -368.217178 where: bonds (distance) C4'-P energy: -70.659 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -97.270 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1175.961440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.961440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.192862 (E_RNA) where: Base-Base interactions energy: -817.690 where: short stacking energy: -352.961 Base-Backbone interact. energy: 0.417 local terms energy: -358.920105 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -109.739 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1119.681114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.681114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.216567 (E_RNA) where: Base-Base interactions energy: -777.215 where: short stacking energy: -321.349 Base-Backbone interact. energy: -1.228 local terms energy: -342.773369 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1021.599584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.599584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.177225 (E_RNA) where: Base-Base interactions energy: -711.678 where: short stacking energy: -287.975 Base-Backbone interact. energy: -1.692 local terms energy: -308.807127 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -75.850 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -976.797299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.797299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.422968 (E_RNA) where: Base-Base interactions energy: -682.177 where: short stacking energy: -289.970 Base-Backbone interact. energy: -1.839 local terms energy: -293.407154 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -69.470 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -928.372728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.372728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.026928 (E_RNA) where: Base-Base interactions energy: -637.894 where: short stacking energy: -262.475 Base-Backbone interact. energy: -0.801 local terms energy: -290.332079 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -74.604 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -58.341 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1379.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.654284 (E_RNA) where: Base-Base interactions energy: -946.742 where: short stacking energy: -436.565 Base-Backbone interact. energy: -0.394 local terms energy: -432.518734 where: bonds (distance) C4'-P energy: -74.627 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -131.433 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1362.591153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.591153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.988671 (E_RNA) where: Base-Base interactions energy: -952.779 where: short stacking energy: -425.451 Base-Backbone interact. energy: -0.235 local terms energy: -410.975102 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -124.168 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: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1306.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.964454 (E_RNA) where: Base-Base interactions energy: -891.960 where: short stacking energy: -389.143 Base-Backbone interact. energy: -1.207 local terms energy: -413.797246 where: bonds (distance) C4'-P energy: -80.100 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -83.867 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -118.354 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: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1251.740572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.740572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.227339 (E_RNA) where: Base-Base interactions energy: -861.548 where: short stacking energy: -371.550 Base-Backbone interact. energy: -0.528 local terms energy: -390.151180 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -79.630 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -108.319 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1197.508809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.508809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.840235 (E_RNA) where: Base-Base interactions energy: -844.876 where: short stacking energy: -363.079 Base-Backbone interact. energy: 3.836 local terms energy: -357.800591 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -103.268 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: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1173.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.227128 (E_RNA) where: Base-Base interactions energy: -820.275 where: short stacking energy: -358.313 Base-Backbone interact. energy: -0.801 local terms energy: -353.151280 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -105.434 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1139.317147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.317147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.780528 (E_RNA) where: Base-Base interactions energy: -781.964 where: short stacking energy: -334.751 Base-Backbone interact. energy: -2.299 local terms energy: -355.517450 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -89.394 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1091.890846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.890846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.422865 (E_RNA) where: Base-Base interactions energy: -761.799 where: short stacking energy: -323.468 Base-Backbone interact. energy: -0.634 local terms energy: -329.990715 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -102.306 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -975.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.682004 (E_RNA) where: Base-Base interactions energy: -689.437 where: short stacking energy: -282.230 Base-Backbone interact. energy: 9.935 local terms energy: -296.180130 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -63.989 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -948.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.250299 (E_RNA) where: Base-Base interactions energy: -661.615 where: short stacking energy: -281.004 Base-Backbone interact. energy: -1.189 local terms energy: -287.447116 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1367.541977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.541977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.029714 (E_RNA) where: Base-Base interactions energy: -954.506 where: short stacking energy: -422.075 Base-Backbone interact. energy: -1.423 local terms energy: -413.100464 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -124.879 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1357.662197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.662197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.019149 (E_RNA) where: Base-Base interactions energy: -934.970 where: short stacking energy: -414.563 Base-Backbone interact. energy: -0.644 local terms energy: -423.404929 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -74.842 flat angles C4'-P-C4' energy: -92.030 flat angles P-C4'-P energy: -69.524 tors. eta vs tors. theta energy: -121.009 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1318.105033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.105033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.781461 (E_RNA) where: Base-Base interactions energy: -911.832 where: short stacking energy: -392.181 Base-Backbone interact. energy: -0.677 local terms energy: -406.272793 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -80.112 flat angles P-C4'-P energy: -70.160 tors. eta vs tors. theta energy: -110.214 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1253.948699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.948699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.855403 (E_RNA) where: Base-Base interactions energy: -877.090 where: short stacking energy: -400.482 Base-Backbone interact. energy: -1.128 local terms energy: -376.637085 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -117.273 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1197.052235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.052235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.584332 (E_RNA) where: Base-Base interactions energy: -842.288 where: short stacking energy: -370.131 Base-Backbone interact. energy: -0.885 local terms energy: -354.411698 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -81.770 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -101.042 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1165.224268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.224268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.923418 (E_RNA) where: Base-Base interactions energy: -810.861 where: short stacking energy: -342.256 Base-Backbone interact. energy: -1.194 local terms energy: -353.868510 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -90.582 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1135.667175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.667175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.831791 (E_RNA) where: Base-Base interactions energy: -776.396 where: short stacking energy: -325.040 Base-Backbone interact. energy: -0.307 local terms energy: -359.128882 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -93.615 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1061.817284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.758840 (E_RNA) where: Base-Base interactions energy: -730.487 where: short stacking energy: -307.634 Base-Backbone interact. energy: -0.817 local terms energy: -331.454719 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -91.676 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: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -993.478697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.478697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.970724 (E_RNA) where: Base-Base interactions energy: -684.818 where: short stacking energy: -290.232 Base-Backbone interact. energy: -1.481 local terms energy: -307.671823 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -67.149 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -956.892175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.533536 (E_RNA) where: Base-Base interactions energy: -663.625 where: short stacking energy: -267.319 Base-Backbone interact. energy: 0.399 local terms energy: -295.307054 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -72.700 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -68.148 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: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1378.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.396570 (E_RNA) where: Base-Base interactions energy: -955.209 where: short stacking energy: -427.505 Base-Backbone interact. energy: -2.239 local terms energy: -421.948657 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -77.053 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -126.727 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1368.912221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.912221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.135727 (E_RNA) where: Base-Base interactions energy: -966.747 where: short stacking energy: -433.295 Base-Backbone interact. energy: 0.936 local terms energy: -404.324779 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -80.980 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -128.231 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1301.131573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.131573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.473575 (E_RNA) where: Base-Base interactions energy: -909.738 where: short stacking energy: -398.250 Base-Backbone interact. energy: -1.280 local terms energy: -390.455545 where: bonds (distance) C4'-P energy: -74.197 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -85.125 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -120.711 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1216.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.594581 (E_RNA) where: Base-Base interactions energy: -834.803 where: short stacking energy: -352.422 Base-Backbone interact. energy: -1.578 local terms energy: -381.213531 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -106.026 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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1215.571244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.571244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.136395 (E_RNA) where: Base-Base interactions energy: -832.370 where: short stacking energy: -355.603 Base-Backbone interact. energy: -1.773 local terms energy: -381.992778 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -75.740 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -110.302 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1171.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.175270 (E_RNA) where: Base-Base interactions energy: -825.663 where: short stacking energy: -362.110 Base-Backbone interact. energy: -0.859 local terms energy: -345.653667 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -73.589 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -100.272 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1104.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.716181 (E_RNA) where: Base-Base interactions energy: -772.681 where: short stacking energy: -323.740 Base-Backbone interact. energy: -0.992 local terms energy: -331.042816 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -87.984 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1057.604296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.604296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.661540 (E_RNA) where: Base-Base interactions energy: -761.424 where: short stacking energy: -298.803 Base-Backbone interact. energy: 3.565 local terms energy: -301.802094 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1022.784253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.784253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.733163 (E_RNA) where: Base-Base interactions energy: -717.393 where: short stacking energy: -300.395 Base-Backbone interact. energy: 5.964 local terms energy: -312.304486 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -80.354 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: 498 Temperature: 1.350000 Total energy: -970.554678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.554678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.301803 (E_RNA) where: Base-Base interactions energy: -667.138 where: short stacking energy: -282.407 Base-Backbone interact. energy: 0.467 local terms energy: -304.630378 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -65.113 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: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1397.414618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.414618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.455591 (E_RNA) where: Base-Base interactions energy: -961.383 where: short stacking energy: -430.188 Base-Backbone interact. energy: -0.551 local terms energy: -436.521382 where: bonds (distance) C4'-P energy: -77.456 bonds (distance) P-C4' energy: -84.635 flat angles C4'-P-C4' energy: -88.150 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -129.260 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1347.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.510926 (E_RNA) where: Base-Base interactions energy: -934.046 where: short stacking energy: -431.886 Base-Backbone interact. energy: -0.598 local terms energy: -413.866869 where: bonds (distance) C4'-P energy: -76.155 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -129.986 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: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1320.559969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.559969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.032657 (E_RNA) where: Base-Base interactions energy: -919.680 where: short stacking energy: -391.265 Base-Backbone interact. energy: -0.290 local terms energy: -402.062146 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -85.481 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -120.719 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1251.549999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.549999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.695464 (E_RNA) where: Base-Base interactions energy: -867.269 where: short stacking energy: -380.143 Base-Backbone interact. energy: -0.129 local terms energy: -384.297568 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -103.178 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1181.731572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.731572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.106874 (E_RNA) where: Base-Base interactions energy: -793.706 where: short stacking energy: -333.516 Base-Backbone interact. energy: 0.836 local terms energy: -390.236855 where: bonds (distance) C4'-P energy: -74.738 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -102.127 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1172.178629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.178629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.459340 (E_RNA) where: Base-Base interactions energy: -817.633 where: short stacking energy: -341.409 Base-Backbone interact. energy: -1.177 local terms energy: -353.649171 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -66.810 flat angles C4'-P-C4' energy: -81.260 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -91.524 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1103.742850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.742850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.722998 (E_RNA) where: Base-Base interactions energy: -751.121 where: short stacking energy: -311.118 Base-Backbone interact. energy: -0.925 local terms energy: -352.677554 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -81.553 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1096.205515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.808958 (E_RNA) where: Base-Base interactions energy: -771.716 where: short stacking energy: -305.069 Base-Backbone interact. energy: -2.338 local terms energy: -322.754848 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -79.638 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1035.980973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.980973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.478786 (E_RNA) where: Base-Base interactions energy: -714.721 where: short stacking energy: -300.797 Base-Backbone interact. energy: 0.505 local terms energy: -322.262061 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -73.402 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -967.018721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.018721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.856967 (E_RNA) where: Base-Base interactions energy: -684.222 where: short stacking energy: -278.029 Base-Backbone interact. energy: 7.766 local terms energy: -291.401176 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -67.013 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1372.813081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.735996 (E_RNA) where: Base-Base interactions energy: -933.408 where: short stacking energy: -423.313 Base-Backbone interact. energy: -0.542 local terms energy: -439.785882 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -93.774 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -131.771 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: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1326.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.884835 (E_RNA) where: Base-Base interactions energy: -905.704 where: short stacking energy: -420.492 Base-Backbone interact. energy: -0.427 local terms energy: -420.753569 where: bonds (distance) C4'-P energy: -79.348 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -88.181 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -126.769 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1300.658100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.658100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.878661 (E_RNA) where: Base-Base interactions energy: -912.024 where: short stacking energy: -401.297 Base-Backbone interact. energy: -0.547 local terms energy: -390.307831 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -85.925 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -123.277 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1239.241335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.860073 (E_RNA) where: Base-Base interactions energy: -848.771 where: short stacking energy: -381.956 Base-Backbone interact. energy: -1.838 local terms energy: -389.251221 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -70.339 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -110.079 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1227.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.102780 (E_RNA) where: Base-Base interactions energy: -855.262 where: short stacking energy: -365.860 Base-Backbone interact. energy: -0.950 local terms energy: -371.890819 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -73.377 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -102.495 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: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1150.211806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.211806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.748889 (E_RNA) where: Base-Base interactions energy: -790.715 where: short stacking energy: -326.179 Base-Backbone interact. energy: 0.394 local terms energy: -360.428439 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -97.742 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1112.694701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.694701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.518713 (E_RNA) where: Base-Base interactions energy: -785.705 where: short stacking energy: -326.709 Base-Backbone interact. energy: -1.350 local terms energy: -326.464015 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -93.780 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1038.603015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.603015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.487095 (E_RNA) where: Base-Base interactions energy: -712.384 where: short stacking energy: -284.170 Base-Backbone interact. energy: -1.801 local terms energy: -325.301778 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -79.207 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -990.135976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.135976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.973591 (E_RNA) where: Base-Base interactions energy: -665.804 where: short stacking energy: -285.378 Base-Backbone interact. energy: -0.906 local terms energy: -324.263488 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -73.470 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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -971.375044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.375044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.408361 (E_RNA) where: Base-Base interactions energy: -670.024 where: short stacking energy: -272.188 Base-Backbone interact. energy: -0.888 local terms energy: -301.496369 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -71.528 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: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1371.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.585784 (E_RNA) where: Base-Base interactions energy: -937.464 where: short stacking energy: -417.961 Base-Backbone interact. energy: -2.981 local terms energy: -434.140188 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -135.965 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1339.402026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.402026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.764280 (E_RNA) where: Base-Base interactions energy: -944.742 where: short stacking energy: -397.315 Base-Backbone interact. energy: -0.282 local terms energy: -395.739678 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -89.602 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -116.942 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: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1284.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.144432 (E_RNA) where: Base-Base interactions energy: -858.597 where: short stacking energy: -401.805 Base-Backbone interact. energy: -0.399 local terms energy: -426.147817 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -88.863 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -123.662 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: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1230.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.404487 (E_RNA) where: Base-Base interactions energy: -848.341 where: short stacking energy: -369.433 Base-Backbone interact. energy: -1.085 local terms energy: -381.978857 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -104.852 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: 501 Temperature: 1.100000 Total energy: -1202.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.676457 (E_RNA) where: Base-Base interactions energy: -850.168 where: short stacking energy: -355.807 Base-Backbone interact. energy: -1.612 local terms energy: -351.896178 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -99.529 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: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1156.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.704577 (E_RNA) where: Base-Base interactions energy: -801.449 where: short stacking energy: -346.875 Base-Backbone interact. energy: -0.437 local terms energy: -354.819308 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -103.304 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1138.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.353041 (E_RNA) where: Base-Base interactions energy: -813.524 where: short stacking energy: -337.213 Base-Backbone interact. energy: -1.288 local terms energy: -324.540900 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -92.120 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -996.330679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.330679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.336099 (E_RNA) where: Base-Base interactions energy: -683.004 where: short stacking energy: -297.286 Base-Backbone interact. energy: 0.430 local terms energy: -314.762360 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -75.015 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -77.484 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: 501 Temperature: 1.300000 Total energy: -1007.725539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.247726 (E_RNA) where: Base-Base interactions energy: -704.911 where: short stacking energy: -290.073 Base-Backbone interact. energy: -2.656 local terms energy: -300.681378 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -73.014 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -961.770123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.770123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.348635 (E_RNA) where: Base-Base interactions energy: -650.336 where: short stacking energy: -274.102 Base-Backbone interact. energy: -1.370 local terms energy: -310.642895 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -65.619 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 71955482 moves confirmed later: 82047052 all moves confirmed: 154002534 percent of confirmed moves: 19.250317 current total energy: -1289.861347 recalc. total energy: -1289.861347 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 66443392 moves confirmed later: 74357157 all moves confirmed: 140800549 percent of confirmed moves: 17.600069 current total energy: -1234.770993 recalc. total energy: -1234.770993 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 62596214 moves confirmed later: 68962833 all moves confirmed: 131559047 percent of confirmed moves: 16.444881 current total energy: -1163.893779 recalc. total energy: -1163.893779 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 73995073 moves confirmed later: 84990719 all moves confirmed: 158985792 percent of confirmed moves: 19.873224 current total energy: -1100.436376 recalc. total energy: -1100.436376 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 79155259 moves confirmed later: 92156279 all moves confirmed: 171311538 percent of confirmed moves: 21.413942 current total energy: -1064.867418 recalc. total energy: -1064.867418 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 70199917 moves confirmed later: 79637672 all moves confirmed: 149837589 percent of confirmed moves: 18.729699 current total energy: -1066.345088 recalc. total energy: -1066.345088 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 64973450 moves confirmed later: 72216639 all moves confirmed: 137190089 percent of confirmed moves: 17.148761 current total energy: -1027.978637 recalc. total energy: -1027.978637 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 66463417 moves confirmed later: 74384055 all moves confirmed: 140847472 percent of confirmed moves: 17.605934 current total energy: -927.655601 recalc. total energy: -927.655601 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 78071284 moves confirmed later: 90552271 all moves confirmed: 168623555 percent of confirmed moves: 21.077944 current total energy: -880.343341 recalc. total energy: -880.343341 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 77521258 moves confirmed later: 89971068 all moves confirmed: 167492326 percent of confirmed moves: 20.936541 current total energy: -863.844360 recalc. total energy: -863.844360 out arg RESULTS//1/Seq2_1-5f96340b_01 Time of doing 8000000 iterations: 17319.857 seconds